1-(1-isocyanatobutyl)-4-(trifluoromethyl)benzene;propan-2-yl 3-pyrimidin-2-yl-2-[1-[4-(trifluoromethyl)phenyl]butylcarbamoyloxy]propanoate;4-(trifluoromethyl)benzaldehyde;1-[4-(trifluoromethyl)phenyl]butan-1-amine;1-[4-(trifluoromethyl)phenyl]butan-1-ol;1-[4-(trifluoromethyl)phenyl]butan-1-one

C75H81F18N5O8 — CID 165017459

IUPAC1-(1-isocyanatobutyl)-4-(trifluoromethyl)benzene;propan-2-yl 3-pyrimidin-2-yl-2-[1-[4-(trifluoromethyl)phenyl]butylcarbamoyloxy]propanoate;4-(trifluoromethyl)benzaldehyde;1-[4-(trifluoromethyl)phenyl]butan-1-amine;1-[4-(trifluoromethyl)phenyl]butan-1-ol;1-[4-(trifluoromethyl)phenyl]butan-1-one
SMILESCCCC(=O)c1ccc(C(F)(F)F)cc1.CCCC(N)c1ccc(C(F)(F)F)cc1.CCCC(N=C=O)c1ccc(C(F)(F)F)cc1.CCCC(NC(=O)OC(Cc1ncccn1)C(=O)OC(C)C)c1ccc(C(F)(F)F)cc1.CCCC(O)c1ccc(C(F)(F)F)cc1.O=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H26F3N3O4.C12H12F3NO.C11H14F3N.C11H13F3O.C11H11F3O.C8H5F3O/c1-4-6-17(15-7-9-16(10-8-15)22(23,24)25)28-21(30)32-18(20(29)31-14(2)3)13-19-26-11-5-12-27-19;1-2-3-11(16-8-17)9-4-6-10(7-5-9)12(13,14)15;3*1-2-3-10(15)8-4-6-9(7-5-8)11(12,13)14;9-8(10,11)7-3-1-6(5-12)2-4-7/h5,7-12,14,17-18H,4,6,13H2,1-3H3,(H,28,30);4-7,11H,2-3H2,1H3;4-7,10H,2-3,15H2,1H3;4-7,10,15H,2-3H2,1H3;4-7H,2-3H2,1H3;1-5H
InChIKeyKQKLDQLKBFEITQ-UHFFFAOYSA-N
MW1522.46 g/mol
LogP21.76
Rot. Bonds23

About 1-(1-isocyanatobutyl)-4-(trifluoromethyl)benzene;propan-2-yl 3-pyrimidin-2-yl-2-[1-[4-(trifluoromethyl)phenyl]butylcarbamoyloxy]propanoate;4-(trifluoromethyl)benzaldehyde;1-[4-(trifluoromethyl)phenyl]butan-1-amine;1-[4-(trifluoromethyl)phenyl]butan-1-ol;1-[4-(trifluoromethyl)phenyl]butan-1-one

1-(1-isocyanatobutyl)-4-(trifluoromethyl)benzene;propan-2-yl 3-pyrimidin-2-yl-2-[1-[4-(trifluoromethyl)phenyl]butylcarbamoyloxy]propanoate;4-(trifluoromethyl)benzaldehyde;1-[4-(trifluoromethyl)phenyl]butan-1-amine;1-[4-(trifluoromethyl)phenyl]butan-1-ol;1-[4-(trifluoromethyl)phenyl]butan-1-one (PubChem CID 165017459) has the molecular formula C75H81F18N5O8 and a molecular weight of 1522.46 g/mol. Its IUPAC name is 1-(1-isocyanatobutyl)-4-(trifluoromethyl)benzene;propan-2-yl 3-pyrimidin-2-yl-2-[1-[4-(trifluoromethyl)phenyl]butylcarbamoyloxy]propanoate;4-(trifluoromethyl)benzaldehyde;1-[4-(trifluoromethyl)phenyl]butan-1-amine;1-[4-(trifluoromethyl)phenyl]butan-1-ol;1-[4-(trifluoromethyl)phenyl]butan-1-one.

Molecular Properties

Compound Name1-(1-isocyanatobutyl)-4-(trifluoromethyl)benzene;propan-2-yl 3-pyrimidin-2-yl-2-[1-[4-(trifluoromethyl)phenyl]butylcarbamoyloxy]propanoate;4-(trifluoromethyl)benzaldehyde;1-[4-(trifluoromethyl)phenyl]butan-1-amine;1-[4-(trifluoromethyl)phenyl]butan-1-ol;1-[4-(trifluoromethyl)phenyl]butan-1-one
PubChem CID165017459
Molecular FormulaC75H81F18N5O8
Molecular Weight1522.46 g/mol
Exact Mass1521.58
IUPAC Name1-(1-isocyanatobutyl)-4-(trifluoromethyl)benzene;propan-2-yl 3-pyrimidin-2-yl-2-[1-[4-(trifluoromethyl)phenyl]butylcarbamoyloxy]propanoate;4-(trifluoromethyl)benzaldehyde;1-[4-(trifluoromethyl)phenyl]butan-1-amine;1-[4-(trifluoromethyl)phenyl]butan-1-ol;1-[4-(trifluoromethyl)phenyl]butan-1-one
SMILESCCCC(=O)c1ccc(C(F)(F)F)cc1.CCCC(N)c1ccc(C(F)(F)F)cc1.CCCC(N=C=O)c1ccc(C(F)(F)F)cc1.CCCC(NC(=O)OC(Cc1ncccn1)C(=O)OC(C)C)c1ccc(C(F)(F)F)cc1.CCCC(O)c1ccc(C(F)(F)F)cc1.O=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H26F3N3O4.C12H12F3NO.C11H14F3N.C11H13F3O.C11H11F3O.C8H5F3O/c1-4-6-17(15-7-9-16(10-8-15)22(23,24)25)28-21(30)32-18(20(29)31-14(2)3)13-19-26-11-5-12-27-19;1-2-3-11(16-8-17)9-4-6-10(7-5-9)12(13,14)15;3*1-2-3-10(15)8-4-6-9(7-5-8)11(12,13)14;9-8(10,11)7-3-1-6(5-12)2-4-7/h5,7-12,14,17-18H,4,6,13H2,1-3H3,(H,28,30);4-7,11H,2-3H2,1H3;4-7,10H,2-3,15H2,1H3;4-7,10,15H,2-3H2,1H3;4-7H,2-3H2,1H3;1-5H
InChIKeyKQKLDQLKBFEITQ-UHFFFAOYSA-N
XLogP21.76
TPSA200.23 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001522.46
LogP ≤ 521.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 1-(1-isocyanatobutyl)-4-(trifluoromethyl)benzene;propan-2-yl 3-pyrimidin-2-yl-2-[1-[4-(trifluoromethyl)phenyl]butylcarbamoyloxy]propanoate;4-(trifluoromethyl)benzaldehyde;1-[4-(trifluoromethyl)phenyl]butan-1-amine;1-[4-(trifluoromethyl)phenyl]butan-1-ol;1-[4-(trifluoromethyl)phenyl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1-Isocyanatopropyl)-4-(trifluoromethyl)benzene;propan-2-yl 3-pyrimidin-2-yl-2-[1-[4-(trifluoromethyl)phenyl]propylcarbamoyloxy]propanoate;1-[4-(trifluoromethyl)phenyl]propan-1-amine;1-[4-(trifluoromethyl)phenyl]propan-1-one
CID 164959348
2-bromo-4-(trifluoromethyl)benzoic acid;2-ethenyl-N-methoxy-N-methyl-4-(trifluoromethyl)benzamide;2-ethenyl-4-(trifluoromethyl)benzoic acid;1-[2-ethenyl-4-(trifluoromethyl)phenyl]ethanamine;1-[2-ethenyl-4-(trifluoromethyl)phenyl]ethanone;2-ethyl-1-(1-isocyanatoethyl)-4-(trifluoromethyl)benzene;1-[2-ethyl-4-(trifluoromethyl)phenyl]ethanamine;propan-2-yl 2-[1-[2-ethyl-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate
CID 164984394
1-(1-Isocyanatoethyl)-2-methoxy-4-(trifluoromethyl)benzene;2-methoxy-4-(trifluoromethyl)benzaldehyde;1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanamine;1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanol;1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanone;propan-2-yl 2-[1-[2-methoxy-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate
CID 164987699
1-[(1S)-1-isocyanatoethyl]-4-(trifluoromethyl)benzene;propan-2-yl 3-pyrimidin-2-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyloxy]propanoate;(1S)-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 165031141
propan-2-yl (2R)-3-pyrimidin-2-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyloxy]propanoate;(2R)-3-pyrimidin-2-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyloxy]propanoic acid
CID 165054300
4-(5-ethylpyrimidin-2-yl)oxycyclohexan-1-amine;N-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-2-fluoro-4-(4-methylphenyl)benzamide;2-fluoro-4-(4-methylphenyl)benzoic acid;bis(sulfur dioxide)
CID 159335779

Frequently Asked Questions

What is the IUPAC name of 1-(1-isocyanatobutyl)-4-(trifluoromethyl)benzene;propan-2-yl 3-pyrimidin-2-yl-2-[1-[4-(trifluoromethyl)phenyl]butylcarbamoyloxy]propanoate;4-(trifluoromethyl)benzaldehyde;1-[4-(trifluoromethyl)phenyl]butan-1-amine;1-[4-(trifluoromethyl)phenyl]butan-1-ol;1-[4-(trifluoromethyl)phenyl]butan-1-one?
The IUPAC name of 1-(1-isocyanatobutyl)-4-(trifluoromethyl)benzene;propan-2-yl 3-pyrimidin-2-yl-2-[1-[4-(trifluoromethyl)phenyl]butylcarbamoyloxy]propanoate;4-(trifluoromethyl)benzaldehyde;1-[4-(trifluoromethyl)phenyl]butan-1-amine;1-[4-(trifluoromethyl)phenyl]butan-1-ol;1-[4-(trifluoromethyl)phenyl]butan-1-one (CID 165017459) is 1-(1-isocyanatobutyl)-4-(trifluoromethyl)benzene;propan-2-yl 3-pyrimidin-2-yl-2-[1-[4-(trifluoromethyl)phenyl]butylcarbamoyloxy]propanoate;4-(trifluoromethyl)benzaldehyde;1-[4-(trifluoromethyl)phenyl]butan-1-amine;1-[4-(trifluoromethyl)phenyl]butan-1-ol;1-[4-(trifluoromethyl)phenyl]butan-1-one.
What is the SMILES notation for 1-(1-isocyanatobutyl)-4-(trifluoromethyl)benzene;propan-2-yl 3-pyrimidin-2-yl-2-[1-[4-(trifluoromethyl)phenyl]butylcarbamoyloxy]propanoate;4-(trifluoromethyl)benzaldehyde;1-[4-(trifluoromethyl)phenyl]butan-1-amine;1-[4-(trifluoromethyl)phenyl]butan-1-ol;1-[4-(trifluoromethyl)phenyl]butan-1-one?
The canonical SMILES for 1-(1-isocyanatobutyl)-4-(trifluoromethyl)benzene;propan-2-yl 3-pyrimidin-2-yl-2-[1-[4-(trifluoromethyl)phenyl]butylcarbamoyloxy]propanoate;4-(trifluoromethyl)benzaldehyde;1-[4-(trifluoromethyl)phenyl]butan-1-amine;1-[4-(trifluoromethyl)phenyl]butan-1-ol;1-[4-(trifluoromethyl)phenyl]butan-1-one is CCCC(=O)c1ccc(C(F)(F)F)cc1.CCCC(N)c1ccc(C(F)(F)F)cc1.CCCC(N=C=O)c1ccc(C(F)(F)F)cc1.CCCC(NC(=O)OC(Cc1ncccn1)C(=O)OC(C)C)c1ccc(C(F)(F)F)cc1.CCCC(O)c1ccc(C(F)(F)F)cc1.O=Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(1-isocyanatobutyl)-4-(trifluoromethyl)benzene;propan-2-yl 3-pyrimidin-2-yl-2-[1-[4-(trifluoromethyl)phenyl]butylcarbamoyloxy]propanoate;4-(trifluoromethyl)benzaldehyde;1-[4-(trifluoromethyl)phenyl]butan-1-amine;1-[4-(trifluoromethyl)phenyl]butan-1-ol;1-[4-(trifluoromethyl)phenyl]butan-1-one?
The InChIKey is KQKLDQLKBFEITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O4.C12H12F3NO.C11H14F3N.C11H13F3O.C11H11F3O.C8H5F3O/c1-4-6-17(15-7-9-16(10-8-15)22(23,24)25)28-21(30)32-18(20(29)31-14(2)3)13-19-26-11-5-12-27-19;1-2-3-11(16-8-17)9-4-6-10(7-5-9)12(13,14)15;3*1-2-3-10(15)8-4-6-9(7-5-8)11(12,13)14;9-8(10,11)7-3-1-6(5-12)2-4-7/h5,7-12,14,17-18H,4,6,13H2,1-3H3,(H,28,30);4-7,11H,2-3H2,1H3;4-7,10H,2-3,15H2,1H3;4-7,10,15H,2-3H2,1H3;4-7H,2-3H2,1H3;1-5H.
What are the key properties of 1-(1-isocyanatobutyl)-4-(trifluoromethyl)benzene;propan-2-yl 3-pyrimidin-2-yl-2-[1-[4-(trifluoromethyl)phenyl]butylcarbamoyloxy]propanoate;4-(trifluoromethyl)benzaldehyde;1-[4-(trifluoromethyl)phenyl]butan-1-amine;1-[4-(trifluoromethyl)phenyl]butan-1-ol;1-[4-(trifluoromethyl)phenyl]butan-1-one?
1-(1-isocyanatobutyl)-4-(trifluoromethyl)benzene;propan-2-yl 3-pyrimidin-2-yl-2-[1-[4-(trifluoromethyl)phenyl]butylcarbamoyloxy]propanoate;4-(trifluoromethyl)benzaldehyde;1-[4-(trifluoromethyl)phenyl]butan-1-amine;1-[4-(trifluoromethyl)phenyl]butan-1-ol;1-[4-(trifluoromethyl)phenyl]butan-1-one has a molecular weight of 1522.46 g/mol, XLogP of 21.76, 23 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isocyanatobutyl)-4-(trifluoromethyl)benzene;propan-2-yl 3-pyrimidin-2-yl-2-[1-[4-(trifluoromethyl)phenyl]butylcarbamoyloxy]propanoate;4-(trifluoromethyl)benzaldehyde;1-[4-(trifluoromethyl)phenyl]butan-1-amine;1-[4-(trifluoromethyl)phenyl]butan-1-ol;1-[4-(trifluoromethyl)phenyl]butan-1-one is sourced from PubChem (CID 165017459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).