2-(azetidine-1-carbonylamino)-5-(trifluoromethyl)benzoic acid

C12H11F3N2O3 — CID 22143302

IUPAC2-(azetidine-1-carbonylamino)-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)ccc1NC(=O)N1CCC1
InChIInChI=1S/C12H11F3N2O3/c13-12(14,15)7-2-3-9(8(6-7)10(18)19)16-11(20)17-4-1-5-17/h2-3,6H,1,4-5H2,(H,16,20)(H,18,19)
InChIKeyVIOZUXSTRMZDTF-UHFFFAOYSA-N
MW288.22 g/mol
LogP2.64
Rot. Bonds2

About 2-(azetidine-1-carbonylamino)-5-(trifluoromethyl)benzoic acid

2-(azetidine-1-carbonylamino)-5-(trifluoromethyl)benzoic acid (PubChem CID 22143302) has the molecular formula C12H11F3N2O3 and a molecular weight of 288.22 g/mol. Its IUPAC name is 2-(azetidine-1-carbonylamino)-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-(azetidine-1-carbonylamino)-5-(trifluoromethyl)benzoic acid
PubChem CID22143302
Molecular FormulaC12H11F3N2O3
Molecular Weight288.22 g/mol
Exact Mass288.07
IUPAC Name2-(azetidine-1-carbonylamino)-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)ccc1NC(=O)N1CCC1
InChIInChI=1S/C12H11F3N2O3/c13-12(14,15)7-2-3-9(8(6-7)10(18)19)16-11(20)17-4-1-5-17/h2-3,6H,1,4-5H2,(H,16,20)(H,18,19)
InChIKeyVIOZUXSTRMZDTF-UHFFFAOYSA-N
XLogP2.64
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(morpholine-4-carbonylamino)-5-(trifluoromethyl)benzoic acid
CID 22268773
2-(methylcarbamoylamino)-5-(trifluoromethyl)benzoic acid
CID 22268814
2-[[(2R)-oxolane-2-carbonyl]amino]-5-(trifluoromethyl)benzoic acid
CID 104855806
2-[(2-aminoacetyl)amino]-5-(trifluoromethyl)benzoic acid
CID 66270672
2-(2-methylpropanoylamino)-5-(trifluoromethyl)benzoic acid
CID 66270088
5-iodo-2-(piperidine-1-carbonylamino)benzoic acid
CID 55179038
2-(furan-3-carbonylamino)-5-(trifluoromethyl)benzoic acid
CID 66269172
4,5-difluoro-2-(pyrrolidine-1-carbonylamino)benzoic acid
CID 62865922
2-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)benzoic acid
CID 114093515
2-(3-methylbutanoylamino)-5-(trifluoromethyl)benzoic acid
CID 66269531
5-fluoro-2-(1,4-oxazepane-4-carbonylamino)benzoic acid
CID 62967632
5-nitro-2-(piperidine-1-carbonylamino)benzoic acid
CID 79156697

Frequently Asked Questions

What is the IUPAC name of 2-(azetidine-1-carbonylamino)-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-(azetidine-1-carbonylamino)-5-(trifluoromethyl)benzoic acid (CID 22143302) is 2-(azetidine-1-carbonylamino)-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-(azetidine-1-carbonylamino)-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-(azetidine-1-carbonylamino)-5-(trifluoromethyl)benzoic acid is O=C(O)c1cc(C(F)(F)F)ccc1NC(=O)N1CCC1.
What is the InChIKey of 2-(azetidine-1-carbonylamino)-5-(trifluoromethyl)benzoic acid?
The InChIKey is VIOZUXSTRMZDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O3/c13-12(14,15)7-2-3-9(8(6-7)10(18)19)16-11(20)17-4-1-5-17/h2-3,6H,1,4-5H2,(H,16,20)(H,18,19).
What are the key properties of 2-(azetidine-1-carbonylamino)-5-(trifluoromethyl)benzoic acid?
2-(azetidine-1-carbonylamino)-5-(trifluoromethyl)benzoic acid has a molecular weight of 288.22 g/mol, XLogP of 2.64, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidine-1-carbonylamino)-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 22143302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).