phenyl-[[4-(trifluoromethyl)phenyl]methyl]carbamic acid;2,2,2-trifluoroacetic acid

C17H13F6NO4 — CID 158988561

IUPACphenyl-[[4-(trifluoromethyl)phenyl]methyl]carbamic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)N(Cc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C15H12F3NO2.C2HF3O2/c16-15(17,18)12-8-6-11(7-9-12)10-19(14(20)21)13-4-2-1-3-5-13;3-2(4,5)1(6)7/h1-9H,10H2,(H,20,21);(H,6,7)
InChIKeyJPWLIGXPUOFZCG-UHFFFAOYSA-N
MW409.28 g/mol
LogP5.02
Rot. Bonds3

About phenyl-[[4-(trifluoromethyl)phenyl]methyl]carbamic acid;2,2,2-trifluoroacetic acid

phenyl-[[4-(trifluoromethyl)phenyl]methyl]carbamic acid;2,2,2-trifluoroacetic acid (PubChem CID 158988561) has the molecular formula C17H13F6NO4 and a molecular weight of 409.28 g/mol. Its IUPAC name is phenyl-[[4-(trifluoromethyl)phenyl]methyl]carbamic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namephenyl-[[4-(trifluoromethyl)phenyl]methyl]carbamic acid;2,2,2-trifluoroacetic acid
PubChem CID158988561
Molecular FormulaC17H13F6NO4
Molecular Weight409.28 g/mol
Exact Mass409.07
IUPAC Namephenyl-[[4-(trifluoromethyl)phenyl]methyl]carbamic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)N(Cc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C15H12F3NO2.C2HF3O2/c16-15(17,18)12-8-6-11(7-9-12)10-19(14(20)21)13-4-2-1-3-5-13;3-2(4,5)1(6)7/h1-9H,10H2,(H,20,21);(H,6,7)
InChIKeyJPWLIGXPUOFZCG-UHFFFAOYSA-N
XLogP5.02
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.28
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-N-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 69133595
pyridin-4-ylmethyl-[3-(trifluoromethyl)phenyl]carbamic acid
CID 66996492
[4-(hydrazinecarbonyl)phenyl]methyl-phenylcarbamic acid
CID 134584304
N-benzyl-2,2,2-trifluoro-N-[4-[2-[[4-(trifluoromethyl)phenyl]methylamino]cyclopropyl]phenyl]acetamide
CID 118304147
N,N-diphenylaniline;2,2,2-trifluoroacetic acid
CID 162535406
N-phenyl-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]benzamide
CID 126544300
2-oxo-2-[1-[4-oxo-4-[N-[[4-(trifluoromethyl)phenyl]methyl]anilino]butanoyl]pyrrolidin-2-yl]acetic acid
CID 57126391
pyridin-4-yl(pyridin-4-ylmethyl)carbamic acid
CID 66997302
(4-aminophenyl)-benzylcarbamic acid
CID 69046621
tert-butyl N-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 141074386
2-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methylpropanoic acid
CID 62822180
hydroxymethyl(phenyl)carbamic acid
CID 69165687

Frequently Asked Questions

What is the IUPAC name of phenyl-[[4-(trifluoromethyl)phenyl]methyl]carbamic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of phenyl-[[4-(trifluoromethyl)phenyl]methyl]carbamic acid;2,2,2-trifluoroacetic acid (CID 158988561) is phenyl-[[4-(trifluoromethyl)phenyl]methyl]carbamic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for phenyl-[[4-(trifluoromethyl)phenyl]methyl]carbamic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for phenyl-[[4-(trifluoromethyl)phenyl]methyl]carbamic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)N(Cc1ccc(C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of phenyl-[[4-(trifluoromethyl)phenyl]methyl]carbamic acid;2,2,2-trifluoroacetic acid?
The InChIKey is JPWLIGXPUOFZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO2.C2HF3O2/c16-15(17,18)12-8-6-11(7-9-12)10-19(14(20)21)13-4-2-1-3-5-13;3-2(4,5)1(6)7/h1-9H,10H2,(H,20,21);(H,6,7).
What are the key properties of phenyl-[[4-(trifluoromethyl)phenyl]methyl]carbamic acid;2,2,2-trifluoroacetic acid?
phenyl-[[4-(trifluoromethyl)phenyl]methyl]carbamic acid;2,2,2-trifluoroacetic acid has a molecular weight of 409.28 g/mol, XLogP of 5.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[[4-(trifluoromethyl)phenyl]methyl]carbamic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158988561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).