[3-(trifluoromethyl)benzoyl]carbamic acid

C9H6F3NO3 — CID 21202739

IUPAC[3-(trifluoromethyl)benzoyl]carbamic acid
SMILESO=C(O)NC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C9H6F3NO3/c10-9(11,12)6-3-1-2-5(4-6)7(14)13-8(15)16/h1-4H,(H,13,14)(H,15,16)
InChIKeySNBDLGHEQGKAHS-UHFFFAOYSA-N
MW233.14 g/mol
LogP2.11
Rot. Bonds1

About [3-(trifluoromethyl)benzoyl]carbamic acid

[3-(trifluoromethyl)benzoyl]carbamic acid (PubChem CID 21202739) has the molecular formula C9H6F3NO3 and a molecular weight of 233.14 g/mol. Its IUPAC name is [3-(trifluoromethyl)benzoyl]carbamic acid.

Molecular Properties

Compound Name[3-(trifluoromethyl)benzoyl]carbamic acid
PubChem CID21202739
Molecular FormulaC9H6F3NO3
Molecular Weight233.14 g/mol
Exact Mass233.03
IUPAC Name[3-(trifluoromethyl)benzoyl]carbamic acid
SMILESO=C(O)NC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C9H6F3NO3/c10-9(11,12)6-3-1-2-5(4-6)7(14)13-8(15)16/h1-4H,(H,13,14)(H,15,16)
InChIKeySNBDLGHEQGKAHS-UHFFFAOYSA-N
XLogP2.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.14
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)benzoyl]carbamic acid?
The IUPAC name of [3-(trifluoromethyl)benzoyl]carbamic acid (CID 21202739) is [3-(trifluoromethyl)benzoyl]carbamic acid.
What is the SMILES notation for [3-(trifluoromethyl)benzoyl]carbamic acid?
The canonical SMILES for [3-(trifluoromethyl)benzoyl]carbamic acid is O=C(O)NC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [3-(trifluoromethyl)benzoyl]carbamic acid?
The InChIKey is SNBDLGHEQGKAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO3/c10-9(11,12)6-3-1-2-5(4-6)7(14)13-8(15)16/h1-4H,(H,13,14)(H,15,16).
What are the key properties of [3-(trifluoromethyl)benzoyl]carbamic acid?
[3-(trifluoromethyl)benzoyl]carbamic acid has a molecular weight of 233.14 g/mol, XLogP of 2.11, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)benzoyl]carbamic acid is sourced from PubChem (CID 21202739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).