4-fluoro-3-(prop-2-ynylcarbamoylamino)benzoic acid

C11H9FN2O3 — CID 61192584

IUPAC4-fluoro-3-(prop-2-ynylcarbamoylamino)benzoic acid
SMILESC#CCNC(=O)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C11H9FN2O3/c1-2-5-13-11(17)14-9-6-7(10(15)16)3-4-8(9)12/h1,3-4,6H,5H2,(H,15,16)(H2,13,14,17)
InChIKeyPVJHITJBYCZILB-UHFFFAOYSA-N
MW236.20 g/mol
LogP1.28
Rot. Bonds3

About 4-fluoro-3-(prop-2-ynylcarbamoylamino)benzoic acid

4-fluoro-3-(prop-2-ynylcarbamoylamino)benzoic acid (PubChem CID 61192584) has the molecular formula C11H9FN2O3 and a molecular weight of 236.20 g/mol. Its IUPAC name is 4-fluoro-3-(prop-2-ynylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-(prop-2-ynylcarbamoylamino)benzoic acid
PubChem CID61192584
Molecular FormulaC11H9FN2O3
Molecular Weight236.20 g/mol
Exact Mass236.06
IUPAC Name4-fluoro-3-(prop-2-ynylcarbamoylamino)benzoic acid
SMILESC#CCNC(=O)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C11H9FN2O3/c1-2-5-13-11(17)14-9-6-7(10(15)16)3-4-8(9)12/h1,3-4,6H,5H2,(H,15,16)(H2,13,14,17)
InChIKeyPVJHITJBYCZILB-UHFFFAOYSA-N
XLogP1.28
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 51.28
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

4-fluoro-3-(2-methylsulfinylethylcarbamoylamino)benzoic acid
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3-(3-ethylpentan-3-ylcarbamoylamino)-4-fluorobenzoic acid
CID 65042599
3-[[2-(cyclopropylamino)-2-oxoethyl]carbamoylamino]-4-fluorobenzoic acid
CID 61202693
4-fluoro-3-(oxan-4-ylmethylcarbamoylamino)benzoic acid
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4-fluoro-3-(1,2,2-tricyanoethenylamino)benzoic acid
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3-[(2-amino-2-ethylbutanoyl)amino]-4-fluorobenzoic acid
CID 79810234
4-fluoro-3-[(2-methylcyclopropyl)carbamoylamino]benzoic acid
CID 62410543
3-(hex-5-ynylcarbamoylamino)-4-methylbenzoic acid
CID 106216113
3-[[ethyl(methyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 61196363
4-fluoro-3-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid
CID 61461761
2-(prop-2-ynylcarbamoylamino)-4-(trifluoromethyl)benzoic acid
CID 79532829
3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-fluorobenzoic acid
CID 61180473

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(prop-2-ynylcarbamoylamino)benzoic acid?
The IUPAC name of 4-fluoro-3-(prop-2-ynylcarbamoylamino)benzoic acid (CID 61192584) is 4-fluoro-3-(prop-2-ynylcarbamoylamino)benzoic acid.
What is the SMILES notation for 4-fluoro-3-(prop-2-ynylcarbamoylamino)benzoic acid?
The canonical SMILES for 4-fluoro-3-(prop-2-ynylcarbamoylamino)benzoic acid is C#CCNC(=O)Nc1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-(prop-2-ynylcarbamoylamino)benzoic acid?
The InChIKey is PVJHITJBYCZILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O3/c1-2-5-13-11(17)14-9-6-7(10(15)16)3-4-8(9)12/h1,3-4,6H,5H2,(H,15,16)(H2,13,14,17).
What are the key properties of 4-fluoro-3-(prop-2-ynylcarbamoylamino)benzoic acid?
4-fluoro-3-(prop-2-ynylcarbamoylamino)benzoic acid has a molecular weight of 236.20 g/mol, XLogP of 1.28, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(prop-2-ynylcarbamoylamino)benzoic acid is sourced from PubChem (CID 61192584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).