2-(prop-2-ynylcarbamoylamino)-4-(trifluoromethyl)benzoic acid

C12H9F3N2O3 — CID 79532829

IUPAC2-(prop-2-ynylcarbamoylamino)-4-(trifluoromethyl)benzoic acid
SMILESC#CCNC(=O)Nc1cc(C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C12H9F3N2O3/c1-2-5-16-11(20)17-9-6-7(12(13,14)15)3-4-8(9)10(18)19/h1,3-4,6H,5H2,(H,18,19)(H2,16,17,20)
InChIKeyRNWHNHOAPDXHAX-UHFFFAOYSA-N
MW286.21 g/mol
LogP2.16
Rot. Bonds3

About 2-(prop-2-ynylcarbamoylamino)-4-(trifluoromethyl)benzoic acid

2-(prop-2-ynylcarbamoylamino)-4-(trifluoromethyl)benzoic acid (PubChem CID 79532829) has the molecular formula C12H9F3N2O3 and a molecular weight of 286.21 g/mol. Its IUPAC name is 2-(prop-2-ynylcarbamoylamino)-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-(prop-2-ynylcarbamoylamino)-4-(trifluoromethyl)benzoic acid
PubChem CID79532829
Molecular FormulaC12H9F3N2O3
Molecular Weight286.21 g/mol
Exact Mass286.06
IUPAC Name2-(prop-2-ynylcarbamoylamino)-4-(trifluoromethyl)benzoic acid
SMILESC#CCNC(=O)Nc1cc(C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C12H9F3N2O3/c1-2-5-16-11(20)17-9-6-7(12(13,14)15)3-4-8(9)10(18)19/h1,3-4,6H,5H2,(H,18,19)(H2,16,17,20)
InChIKeyRNWHNHOAPDXHAX-UHFFFAOYSA-N
XLogP2.16
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)benzoic acid
CID 79532501
2-[3-(methylamino)propanoylamino]-4-(trifluoromethyl)benzoic acid
CID 79532254
2-(propylcarbamoylamino)-5-(trifluoromethyl)benzoic acid
CID 66269363
2-[[(2S)-2-aminopentanoyl]amino]-4-(trifluoromethyl)benzoic acid
CID 103871095
2-[(2-amino-2-methylbutanoyl)amino]-4-(trifluoromethyl)benzoic acid
CID 79812505
2-(cyclopent-3-ene-1-carbonylamino)-4-(trifluoromethyl)benzoic acid
CID 79530221
4-fluoro-3-(prop-2-ynylcarbamoylamino)benzoic acid
CID 61192584
2-(methylcarbamoylamino)-5-(trifluoromethyl)benzoic acid
CID 22268814
2-(furan-2-carbonylamino)-4-(trifluoromethyl)benzoic acid
CID 79530106
2-(2-methylpropanoylamino)-5-(trifluoromethyl)benzoic acid
CID 66270088
2-methyl-2-[4-(prop-2-ynylcarbamoylamino)phenyl]propanoic acid
CID 80555782
N-prop-2-ynyl-2-[3-(trifluoromethyl)anilino]propanamide
CID 43112941

Frequently Asked Questions

What is the IUPAC name of 2-(prop-2-ynylcarbamoylamino)-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-(prop-2-ynylcarbamoylamino)-4-(trifluoromethyl)benzoic acid (CID 79532829) is 2-(prop-2-ynylcarbamoylamino)-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-(prop-2-ynylcarbamoylamino)-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-(prop-2-ynylcarbamoylamino)-4-(trifluoromethyl)benzoic acid is C#CCNC(=O)Nc1cc(C(F)(F)F)ccc1C(=O)O.
What is the InChIKey of 2-(prop-2-ynylcarbamoylamino)-4-(trifluoromethyl)benzoic acid?
The InChIKey is RNWHNHOAPDXHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O3/c1-2-5-16-11(20)17-9-6-7(12(13,14)15)3-4-8(9)10(18)19/h1,3-4,6H,5H2,(H,18,19)(H2,16,17,20).
What are the key properties of 2-(prop-2-ynylcarbamoylamino)-4-(trifluoromethyl)benzoic acid?
2-(prop-2-ynylcarbamoylamino)-4-(trifluoromethyl)benzoic acid has a molecular weight of 286.21 g/mol, XLogP of 2.16, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(prop-2-ynylcarbamoylamino)-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 79532829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).