[3,4-bis(trifluoromethyl)phenyl]carbamic acid

C9H5F6NO2 — CID 91432072

IUPAC[3,4-bis(trifluoromethyl)phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C9H5F6NO2/c10-8(11,12)5-2-1-4(16-7(17)18)3-6(5)9(13,14)15/h1-3,16H,(H,17,18)
InChIKeyXNKUWJAGGMDNJL-UHFFFAOYSA-N
MW273.13 g/mol
LogP3.81
Rot. Bonds1

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

[3,4-bis(trifluoromethyl)phenyl]carbamic acid (PubChem CID 91432072) has the molecular formula C9H5F6NO2 and a molecular weight of 273.13 g/mol. Its IUPAC name is [3,4-bis(trifluoromethyl)phenyl]carbamic acid.

Molecular Properties

Compound Name[3,4-bis(trifluoromethyl)phenyl]carbamic acid
PubChem CID91432072
Molecular FormulaC9H5F6NO2
Molecular Weight273.13 g/mol
Exact Mass273.02
IUPAC Name[3,4-bis(trifluoromethyl)phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C9H5F6NO2/c10-8(11,12)5-2-1-4(16-7(17)18)3-6(5)9(13,14)15/h1-3,16H,(H,17,18)
InChIKeyXNKUWJAGGMDNJL-UHFFFAOYSA-N
XLogP3.81
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

benzene;[4-fluoro-3-(trifluoromethyl)phenyl]carbamic acid
CID 174945939
N-[3,4-bis(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide
CID 19958570
S-chloro 2-[3,4-bis(trifluoromethyl)anilino]-2-oxoethanethioate
CID 151439111
[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 60704273
1-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 115575822
[4-[[2-(trifluoromethyl)benzoyl]amino]phenyl]carbamic acid
CID 18543447
[4-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamic acid
CID 18543052
N-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 47081962
ethyl 2-[3,4-bis(trifluoromethyl)anilino]propanoate
CID 86652692
N-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 3121382
N-[4-iodo-3-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 163584041
N'-[3,4-bis(trifluoromethyl)phenyl]-N-[(4-chlorophenyl)methyl]propanediamide
CID 20562818

Frequently Asked Questions

What is the IUPAC name of [3,4-bis(trifluoromethyl)phenyl]carbamic acid?
The IUPAC name of [3,4-bis(trifluoromethyl)phenyl]carbamic acid (CID 91432072) is [3,4-bis(trifluoromethyl)phenyl]carbamic acid.
What is the SMILES notation for [3,4-bis(trifluoromethyl)phenyl]carbamic acid?
The canonical SMILES for [3,4-bis(trifluoromethyl)phenyl]carbamic acid is O=C(O)Nc1ccc(C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of [3,4-bis(trifluoromethyl)phenyl]carbamic acid?
The InChIKey is XNKUWJAGGMDNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F6NO2/c10-8(11,12)5-2-1-4(16-7(17)18)3-6(5)9(13,14)15/h1-3,16H,(H,17,18).
What are the key properties of [3,4-bis(trifluoromethyl)phenyl]carbamic acid?
[3,4-bis(trifluoromethyl)phenyl]carbamic acid has a molecular weight of 273.13 g/mol, XLogP of 3.81, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-bis(trifluoromethyl)phenyl]carbamic acid is sourced from PubChem (CID 91432072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).