chlorobenzene;[3-(trifluoromethyl)phenyl]carbamic acid

C14H11ClF3NO2 — CID 174624155

IUPACchlorobenzene;[3-(trifluoromethyl)phenyl]carbamic acid
SMILESClc1ccccc1.O=C(O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C8H6F3NO2.C6H5Cl/c9-8(10,11)5-2-1-3-6(4-5)12-7(13)14;7-6-4-2-1-3-5-6/h1-4,12H,(H,13,14);1-5H
InChIKeyNLEIHEHGHXEGKF-UHFFFAOYSA-N
MW317.69 g/mol
LogP5.14
Rot. Bonds1

About chlorobenzene;[3-(trifluoromethyl)phenyl]carbamic acid

chlorobenzene;[3-(trifluoromethyl)phenyl]carbamic acid (PubChem CID 174624155) has the molecular formula C14H11ClF3NO2 and a molecular weight of 317.69 g/mol. Its IUPAC name is chlorobenzene;[3-(trifluoromethyl)phenyl]carbamic acid.

Molecular Properties

Compound Namechlorobenzene;[3-(trifluoromethyl)phenyl]carbamic acid
PubChem CID174624155
Molecular FormulaC14H11ClF3NO2
Molecular Weight317.69 g/mol
Exact Mass317.04
IUPAC Namechlorobenzene;[3-(trifluoromethyl)phenyl]carbamic acid
SMILESClc1ccccc1.O=C(O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C8H6F3NO2.C6H5Cl/c9-8(10,11)5-2-1-3-6(4-5)12-7(13)14;7-6-4-2-1-3-5-6/h1-4,12H,(H,13,14);1-5H
InChIKeyNLEIHEHGHXEGKF-UHFFFAOYSA-N
XLogP5.14
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.69
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

2-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2666418
2-[(4-chlorophenyl)methylamino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 108998161
4-chloro-N-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]benzamide
CID 2992727
1-anilino-3-[3-(trifluoromethyl)phenyl]urea
CID 4549363
N-(3-chlorophenyl)-3-[3-(trifluoromethyl)anilino]propanamide
CID 109037972
(E)-2,3-dichloro-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoic acid
CID 5386948
[(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 4-chlorobenzoate
CID 2360642
4-chloro-2-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26274156
1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
CID 4106892
2-[(4-chlorobenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 90011775
4-chloro-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid
CID 10109069
2-(4-chlorophenoxy)-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 982295

Frequently Asked Questions

What is the IUPAC name of chlorobenzene;[3-(trifluoromethyl)phenyl]carbamic acid?
The IUPAC name of chlorobenzene;[3-(trifluoromethyl)phenyl]carbamic acid (CID 174624155) is chlorobenzene;[3-(trifluoromethyl)phenyl]carbamic acid.
What is the SMILES notation for chlorobenzene;[3-(trifluoromethyl)phenyl]carbamic acid?
The canonical SMILES for chlorobenzene;[3-(trifluoromethyl)phenyl]carbamic acid is Clc1ccccc1.O=C(O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of chlorobenzene;[3-(trifluoromethyl)phenyl]carbamic acid?
The InChIKey is NLEIHEHGHXEGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO2.C6H5Cl/c9-8(10,11)5-2-1-3-6(4-5)12-7(13)14;7-6-4-2-1-3-5-6/h1-4,12H,(H,13,14);1-5H.
What are the key properties of chlorobenzene;[3-(trifluoromethyl)phenyl]carbamic acid?
chlorobenzene;[3-(trifluoromethyl)phenyl]carbamic acid has a molecular weight of 317.69 g/mol, XLogP of 5.14, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for chlorobenzene;[3-(trifluoromethyl)phenyl]carbamic acid is sourced from PubChem (CID 174624155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).