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

C52H55F12N5O6 — CID 164959348

IUPAC1-(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
SMILESCCC(=O)c1ccc(C(F)(F)F)cc1.CCC(N)c1ccc(C(F)(F)F)cc1.CCC(N=C=O)c1ccc(C(F)(F)F)cc1.CCC(NC(=O)OC(Cc1ncccn1)C(=O)OC(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H24F3N3O4.C11H10F3NO.C10H12F3N.C10H9F3O/c1-4-16(14-6-8-15(9-7-14)21(22,23)24)27-20(29)31-17(19(28)30-13(2)3)12-18-25-10-5-11-26-18;1-2-10(15-7-16)8-3-5-9(6-4-8)11(12,13)14;2*1-2-9(14)7-3-5-8(6-4-7)10(11,12)13/h5-11,13,16-17H,4,12H2,1-3H3,(H,27,29);3-6,10H,2H2,1H3;3-6,9H,2,14H2,1H3;3-6H,2H2,1H3
InChIKeyBPPJZYVBBCZIME-UHFFFAOYSA-N
MW1074.02 g/mol
LogP14.14
Rot. Bonds15

About 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

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 (PubChem CID 164959348) has the molecular formula C52H55F12N5O6 and a molecular weight of 1074.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID164959348
Molecular FormulaC52H55F12N5O6
Molecular Weight1074.02 g/mol
Exact Mass1073.40
IUPAC Name1-(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
SMILESCCC(=O)c1ccc(C(F)(F)F)cc1.CCC(N)c1ccc(C(F)(F)F)cc1.CCC(N=C=O)c1ccc(C(F)(F)F)cc1.CCC(NC(=O)OC(Cc1ncccn1)C(=O)OC(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H24F3N3O4.C11H10F3NO.C10H12F3N.C10H9F3O/c1-4-16(14-6-8-15(9-7-14)21(22,23)24)27-20(29)31-17(19(28)30-13(2)3)12-18-25-10-5-11-26-18;1-2-10(15-7-16)8-3-5-9(6-4-8)11(12,13)14;2*1-2-9(14)7-3-5-8(6-4-7)10(11,12)13/h5-11,13,16-17H,4,12H2,1-3H3,(H,27,29);3-6,10H,2H2,1H3;3-6,9H,2,14H2,1H3;3-6H,2H2,1H3
InChIKeyBPPJZYVBBCZIME-UHFFFAOYSA-N
XLogP14.14
TPSA162.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001074.02
LogP ≤ 514.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)c1ccc(C(F)(F)F)cc1.CCC(N)c1ccc(C(F)(F)F)cc1.CCC(N=C=O)c1ccc(C(F)(F)F)cc1.CCC(NC(=O)OC(Cc1ncccn1)C(=O)OC(C)C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 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?
The InChIKey is BPPJZYVBBCZIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O4.C11H10F3NO.C10H12F3N.C10H9F3O/c1-4-16(14-6-8-15(9-7-14)21(22,23)24)27-20(29)31-17(19(28)30-13(2)3)12-18-25-10-5-11-26-18;1-2-10(15-7-16)8-3-5-9(6-4-8)11(12,13)14;2*1-2-9(14)7-3-5-8(6-4-7)10(11,12)13/h5-11,13,16-17H,4,12H2,1-3H3,(H,27,29);3-6,10H,2H2,1H3;3-6,9H,2,14H2,1H3;3-6H,2H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 1074.02 g/mol, XLogP of 14.14, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164959348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).