[4-chloro-3-(trifluoromethyl)phenyl]-phenylcarbamic acid

C14H9ClF3NO2 — CID 66589336

IUPAC[4-chloro-3-(trifluoromethyl)phenyl]-phenylcarbamic acid
SMILESO=C(O)N(c1ccccc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H9ClF3NO2/c15-12-7-6-10(8-11(12)14(16,17)18)19(13(20)21)9-4-2-1-3-5-9/h1-8H,(H,20,21)
InChIKeyCUMCWHZUBCGGLX-UHFFFAOYSA-N
MW315.68 g/mol
LogP5.17
Rot. Bonds2

About [4-chloro-3-(trifluoromethyl)phenyl]-phenylcarbamic acid

[4-chloro-3-(trifluoromethyl)phenyl]-phenylcarbamic acid (PubChem CID 66589336) has the molecular formula C14H9ClF3NO2 and a molecular weight of 315.68 g/mol. Its IUPAC name is [4-chloro-3-(trifluoromethyl)phenyl]-phenylcarbamic acid.

Molecular Properties

Compound Name[4-chloro-3-(trifluoromethyl)phenyl]-phenylcarbamic acid
PubChem CID66589336
Molecular FormulaC14H9ClF3NO2
Molecular Weight315.68 g/mol
Exact Mass315.03
IUPAC Name[4-chloro-3-(trifluoromethyl)phenyl]-phenylcarbamic acid
SMILESO=C(O)N(c1ccccc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H9ClF3NO2/c15-12-7-6-10(8-11(12)14(16,17)18)19(13(20)21)9-4-2-1-3-5-9/h1-8H,(H,20,21)
InChIKeyCUMCWHZUBCGGLX-UHFFFAOYSA-N
XLogP5.17
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.68
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-(trifluoromethyl)phenyl]-phenylcarbamic acid?
The IUPAC name of [4-chloro-3-(trifluoromethyl)phenyl]-phenylcarbamic acid (CID 66589336) is [4-chloro-3-(trifluoromethyl)phenyl]-phenylcarbamic acid.
What is the SMILES notation for [4-chloro-3-(trifluoromethyl)phenyl]-phenylcarbamic acid?
The canonical SMILES for [4-chloro-3-(trifluoromethyl)phenyl]-phenylcarbamic acid is O=C(O)N(c1ccccc1)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of [4-chloro-3-(trifluoromethyl)phenyl]-phenylcarbamic acid?
The InChIKey is CUMCWHZUBCGGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3NO2/c15-12-7-6-10(8-11(12)14(16,17)18)19(13(20)21)9-4-2-1-3-5-9/h1-8H,(H,20,21).
What are the key properties of [4-chloro-3-(trifluoromethyl)phenyl]-phenylcarbamic acid?
[4-chloro-3-(trifluoromethyl)phenyl]-phenylcarbamic acid has a molecular weight of 315.68 g/mol, XLogP of 5.17, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-(trifluoromethyl)phenyl]-phenylcarbamic acid is sourced from PubChem (CID 66589336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).