3-fluoro-4-(2-methylprop-2-enoylamino)benzoic acid

C11H10FNO3 — CID 170783845

IUPAC3-fluoro-4-(2-methylprop-2-enoylamino)benzoic acid
SMILESC=C(C)C(=O)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C11H10FNO3/c1-6(2)10(14)13-9-4-3-7(11(15)16)5-8(9)12/h3-5H,1H2,2H3,(H,13,14)(H,15,16)
InChIKeyOFXRERHUPBEUKV-UHFFFAOYSA-N
MW223.20 g/mol
LogP2.04
Rot. Bonds3

About 3-fluoro-4-(2-methylprop-2-enoylamino)benzoic acid

3-fluoro-4-(2-methylprop-2-enoylamino)benzoic acid (PubChem CID 170783845) has the molecular formula C11H10FNO3 and a molecular weight of 223.20 g/mol. Its IUPAC name is 3-fluoro-4-(2-methylprop-2-enoylamino)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-(2-methylprop-2-enoylamino)benzoic acid
PubChem CID170783845
Molecular FormulaC11H10FNO3
Molecular Weight223.20 g/mol
Exact Mass223.06
IUPAC Name3-fluoro-4-(2-methylprop-2-enoylamino)benzoic acid
SMILESC=C(C)C(=O)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C11H10FNO3/c1-6(2)10(14)13-9-4-3-7(11(15)16)5-8(9)12/h3-5H,1H2,2H3,(H,13,14)(H,15,16)
InChIKeyOFXRERHUPBEUKV-UHFFFAOYSA-N
XLogP2.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-3-fluorobenzoic acid
CID 79811676
3-fluoro-4-[(2-methylphenyl)carbamoylamino]benzoic acid
CID 63189842
4-[(3,5-dimethylbenzoyl)amino]-3-fluorobenzoic acid
CID 63189775
4-(ethylamino)-3-fluorobenzoic acid
CID 62711804
4-[(3-carboxy-2-methylbut-2-enoyl)amino]-3-methylbenzoic acid
CID 76993169
4-[[2-(ethylamino)acetyl]amino]-3-fluorobenzoic acid
CID 63187790
4-[(2-cyanoacetyl)amino]-3-fluorobenzoic acid
CID 168520110
4-[(4-amino-3-fluorobenzoyl)amino]-3-fluorobenzoic acid
CID 63189025
3-fluoro-4-[(2-phenylacetyl)amino]benzoic acid
CID 63190262
4-[(3,4-dihydroxybenzoyl)amino]-3-fluorobenzoic acid
CID 107728087
4-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]-3-fluorobenzoic acid
CID 122108112
3-fluoro-4-(prop-2-enylcarbamoylamino)benzoic acid
CID 55158299

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(2-methylprop-2-enoylamino)benzoic acid?
The IUPAC name of 3-fluoro-4-(2-methylprop-2-enoylamino)benzoic acid (CID 170783845) is 3-fluoro-4-(2-methylprop-2-enoylamino)benzoic acid.
What is the SMILES notation for 3-fluoro-4-(2-methylprop-2-enoylamino)benzoic acid?
The canonical SMILES for 3-fluoro-4-(2-methylprop-2-enoylamino)benzoic acid is C=C(C)C(=O)Nc1ccc(C(=O)O)cc1F.
What is the InChIKey of 3-fluoro-4-(2-methylprop-2-enoylamino)benzoic acid?
The InChIKey is OFXRERHUPBEUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO3/c1-6(2)10(14)13-9-4-3-7(11(15)16)5-8(9)12/h3-5H,1H2,2H3,(H,13,14)(H,15,16).
What are the key properties of 3-fluoro-4-(2-methylprop-2-enoylamino)benzoic acid?
3-fluoro-4-(2-methylprop-2-enoylamino)benzoic acid has a molecular weight of 223.20 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(2-methylprop-2-enoylamino)benzoic acid is sourced from PubChem (CID 170783845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).