1-bromo-2-methyl-4-(trifluoromethyl)benzene;1-(1-isocyanatoethyl)-2-methyl-4-(trifluoromethyl)benzene;1-[2-methyl-4-(trifluoromethyl)phenyl]ethanamine;1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone;propan-2-yl 2-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate

C60H61BrF15N5O6 — CID 165051505

IUPAC1-bromo-2-methyl-4-(trifluoromethyl)benzene;1-(1-isocyanatoethyl)-2-methyl-4-(trifluoromethyl)benzene;1-[2-methyl-4-(trifluoromethyl)phenyl]ethanamine;1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone;propan-2-yl 2-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate
SMILESCC(=O)c1ccc(C(F)(F)F)cc1C.Cc1cc(C(F)(F)F)ccc1Br.Cc1cc(C(F)(F)F)ccc1C(C)N.Cc1cc(C(F)(F)F)ccc1C(C)N=C=O.Cc1cc(C(F)(F)F)ccc1C(C)NC(=O)OC(Cc1ncccn1)C(=O)OC(C)C
InChIInChI=1S/C21H24F3N3O4.C11H10F3NO.C10H12F3N.C10H9F3O.C8H6BrF3/c1-12(2)30-19(28)17(11-18-25-8-5-9-26-18)31-20(29)27-14(4)16-7-6-15(10-13(16)3)21(22,23)24;1-7-5-9(11(12,13)14)3-4-10(7)8(2)15-6-16;2*1-6-5-8(10(11,12)13)3-4-9(6)7(2)14;1-5-4-6(8(10,11)12)2-3-7(5)9/h5-10,12,14,17H,11H2,1-4H3,(H,27,29);3-5,8H,1-2H3;3-5,7H,14H2,1-2H3;3-5H,1-2H3;2-4H,1H3
InChIKeyPSSLFTUJVPELTQ-UHFFFAOYSA-N
MW1313.05 g/mol
LogP17.59
Rot. Bonds11

About 1-bromo-2-methyl-4-(trifluoromethyl)benzene;1-(1-isocyanatoethyl)-2-methyl-4-(trifluoromethyl)benzene;1-[2-methyl-4-(trifluoromethyl)phenyl]ethanamine;1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone;propan-2-yl 2-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate

1-bromo-2-methyl-4-(trifluoromethyl)benzene;1-(1-isocyanatoethyl)-2-methyl-4-(trifluoromethyl)benzene;1-[2-methyl-4-(trifluoromethyl)phenyl]ethanamine;1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone;propan-2-yl 2-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate (PubChem CID 165051505) has the molecular formula C60H61BrF15N5O6 and a molecular weight of 1313.05 g/mol. Its IUPAC name is 1-bromo-2-methyl-4-(trifluoromethyl)benzene;1-(1-isocyanatoethyl)-2-methyl-4-(trifluoromethyl)benzene;1-[2-methyl-4-(trifluoromethyl)phenyl]ethanamine;1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone;propan-2-yl 2-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate.

Molecular Properties

Compound Name1-bromo-2-methyl-4-(trifluoromethyl)benzene;1-(1-isocyanatoethyl)-2-methyl-4-(trifluoromethyl)benzene;1-[2-methyl-4-(trifluoromethyl)phenyl]ethanamine;1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone;propan-2-yl 2-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate
PubChem CID165051505
Molecular FormulaC60H61BrF15N5O6
Molecular Weight1313.05 g/mol
Exact Mass1311.36
IUPAC Name1-bromo-2-methyl-4-(trifluoromethyl)benzene;1-(1-isocyanatoethyl)-2-methyl-4-(trifluoromethyl)benzene;1-[2-methyl-4-(trifluoromethyl)phenyl]ethanamine;1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone;propan-2-yl 2-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate
SMILESCC(=O)c1ccc(C(F)(F)F)cc1C.Cc1cc(C(F)(F)F)ccc1Br.Cc1cc(C(F)(F)F)ccc1C(C)N.Cc1cc(C(F)(F)F)ccc1C(C)N=C=O.Cc1cc(C(F)(F)F)ccc1C(C)NC(=O)OC(Cc1ncccn1)C(=O)OC(C)C
InChIInChI=1S/C21H24F3N3O4.C11H10F3NO.C10H12F3N.C10H9F3O.C8H6BrF3/c1-12(2)30-19(28)17(11-18-25-8-5-9-26-18)31-20(29)27-14(4)16-7-6-15(10-13(16)3)21(22,23)24;1-7-5-9(11(12,13)14)3-4-10(7)8(2)15-6-16;2*1-6-5-8(10(11,12)13)3-4-9(6)7(2)14;1-5-4-6(8(10,11)12)2-3-7(5)9/h5-10,12,14,17H,11H2,1-4H3,(H,27,29);3-5,8H,1-2H3;3-5,7H,14H2,1-2H3;3-5H,1-2H3;2-4H,1H3
InChIKeyPSSLFTUJVPELTQ-UHFFFAOYSA-N
XLogP17.59
TPSA162.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001313.05
LogP ≤ 517.59
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-bromo-2-methyl-4-(trifluoromethyl)benzene;1-(1-isocyanatoethyl)-2-methyl-4-(trifluoromethyl)benzene;1-[2-methyl-4-(trifluoromethyl)phenyl]ethanamine;1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone;propan-2-yl 2-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate?
The IUPAC name of 1-bromo-2-methyl-4-(trifluoromethyl)benzene;1-(1-isocyanatoethyl)-2-methyl-4-(trifluoromethyl)benzene;1-[2-methyl-4-(trifluoromethyl)phenyl]ethanamine;1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone;propan-2-yl 2-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate (CID 165051505) is 1-bromo-2-methyl-4-(trifluoromethyl)benzene;1-(1-isocyanatoethyl)-2-methyl-4-(trifluoromethyl)benzene;1-[2-methyl-4-(trifluoromethyl)phenyl]ethanamine;1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone;propan-2-yl 2-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate.
What is the SMILES notation for 1-bromo-2-methyl-4-(trifluoromethyl)benzene;1-(1-isocyanatoethyl)-2-methyl-4-(trifluoromethyl)benzene;1-[2-methyl-4-(trifluoromethyl)phenyl]ethanamine;1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone;propan-2-yl 2-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate?
The canonical SMILES for 1-bromo-2-methyl-4-(trifluoromethyl)benzene;1-(1-isocyanatoethyl)-2-methyl-4-(trifluoromethyl)benzene;1-[2-methyl-4-(trifluoromethyl)phenyl]ethanamine;1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone;propan-2-yl 2-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate is CC(=O)c1ccc(C(F)(F)F)cc1C.Cc1cc(C(F)(F)F)ccc1Br.Cc1cc(C(F)(F)F)ccc1C(C)N.Cc1cc(C(F)(F)F)ccc1C(C)N=C=O.Cc1cc(C(F)(F)F)ccc1C(C)NC(=O)OC(Cc1ncccn1)C(=O)OC(C)C.
What is the InChIKey of 1-bromo-2-methyl-4-(trifluoromethyl)benzene;1-(1-isocyanatoethyl)-2-methyl-4-(trifluoromethyl)benzene;1-[2-methyl-4-(trifluoromethyl)phenyl]ethanamine;1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone;propan-2-yl 2-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate?
The InChIKey is PSSLFTUJVPELTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O4.C11H10F3NO.C10H12F3N.C10H9F3O.C8H6BrF3/c1-12(2)30-19(28)17(11-18-25-8-5-9-26-18)31-20(29)27-14(4)16-7-6-15(10-13(16)3)21(22,23)24;1-7-5-9(11(12,13)14)3-4-10(7)8(2)15-6-16;2*1-6-5-8(10(11,12)13)3-4-9(6)7(2)14;1-5-4-6(8(10,11)12)2-3-7(5)9/h5-10,12,14,17H,11H2,1-4H3,(H,27,29);3-5,8H,1-2H3;3-5,7H,14H2,1-2H3;3-5H,1-2H3;2-4H,1H3.
What are the key properties of 1-bromo-2-methyl-4-(trifluoromethyl)benzene;1-(1-isocyanatoethyl)-2-methyl-4-(trifluoromethyl)benzene;1-[2-methyl-4-(trifluoromethyl)phenyl]ethanamine;1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone;propan-2-yl 2-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate?
1-bromo-2-methyl-4-(trifluoromethyl)benzene;1-(1-isocyanatoethyl)-2-methyl-4-(trifluoromethyl)benzene;1-[2-methyl-4-(trifluoromethyl)phenyl]ethanamine;1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone;propan-2-yl 2-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate has a molecular weight of 1313.05 g/mol, XLogP of 17.59, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methyl-4-(trifluoromethyl)benzene;1-(1-isocyanatoethyl)-2-methyl-4-(trifluoromethyl)benzene;1-[2-methyl-4-(trifluoromethyl)phenyl]ethanamine;1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone;propan-2-yl 2-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate is sourced from PubChem (CID 165051505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).