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

C8H5ClF3NO2 — CID 18611157

IUPAC[3-chloro-4-(trifluoromethyl)phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C8H5ClF3NO2/c9-6-3-4(13-7(14)15)1-2-5(6)8(10,11)12/h1-3,13H,(H,14,15)
InChIKeyJGXKMQOJGFNUHB-UHFFFAOYSA-N
MW239.58 g/mol
LogP3.45
Rot. Bonds1

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

[3-chloro-4-(trifluoromethyl)phenyl]carbamic acid (PubChem CID 18611157) has the molecular formula C8H5ClF3NO2 and a molecular weight of 239.58 g/mol. Its IUPAC name is [3-chloro-4-(trifluoromethyl)phenyl]carbamic acid.

Molecular Properties

Compound Name[3-chloro-4-(trifluoromethyl)phenyl]carbamic acid
PubChem CID18611157
Molecular FormulaC8H5ClF3NO2
Molecular Weight239.58 g/mol
Exact Mass239.00
IUPAC Name[3-chloro-4-(trifluoromethyl)phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C8H5ClF3NO2/c9-6-3-4(13-7(14)15)1-2-5(6)8(10,11)12/h1-3,13H,(H,14,15)
InChIKeyJGXKMQOJGFNUHB-UHFFFAOYSA-N
XLogP3.45
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.58
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(trifluoromethyl)phenyl]carbamic acid?
The IUPAC name of [3-chloro-4-(trifluoromethyl)phenyl]carbamic acid (CID 18611157) is [3-chloro-4-(trifluoromethyl)phenyl]carbamic acid.
What is the SMILES notation for [3-chloro-4-(trifluoromethyl)phenyl]carbamic acid?
The canonical SMILES for [3-chloro-4-(trifluoromethyl)phenyl]carbamic acid is O=C(O)Nc1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of [3-chloro-4-(trifluoromethyl)phenyl]carbamic acid?
The InChIKey is JGXKMQOJGFNUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF3NO2/c9-6-3-4(13-7(14)15)1-2-5(6)8(10,11)12/h1-3,13H,(H,14,15).
What are the key properties of [3-chloro-4-(trifluoromethyl)phenyl]carbamic acid?
[3-chloro-4-(trifluoromethyl)phenyl]carbamic acid has a molecular weight of 239.58 g/mol, XLogP of 3.45, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(trifluoromethyl)phenyl]carbamic acid is sourced from PubChem (CID 18611157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).