4-(1-cyclopropylbutan-2-ylamino)-2-fluorobenzoic acid

C14H18FNO2 — CID 115485480

IUPAC4-(1-cyclopropylbutan-2-ylamino)-2-fluorobenzoic acid
SMILESCCC(CC1CC1)Nc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C14H18FNO2/c1-2-10(7-9-3-4-9)16-11-5-6-12(14(17)18)13(15)8-11/h5-6,8-10,16H,2-4,7H2,1H3,(H,17,18)
InChIKeyJCJGGOHXIJIIPE-UHFFFAOYSA-N
MW251.30 g/mol
LogP3.51
Rot. Bonds6

About 4-(1-cyclopropylbutan-2-ylamino)-2-fluorobenzoic acid

4-(1-cyclopropylbutan-2-ylamino)-2-fluorobenzoic acid (PubChem CID 115485480) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is 4-(1-cyclopropylbutan-2-ylamino)-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-(1-cyclopropylbutan-2-ylamino)-2-fluorobenzoic acid
PubChem CID115485480
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name4-(1-cyclopropylbutan-2-ylamino)-2-fluorobenzoic acid
SMILESCCC(CC1CC1)Nc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C14H18FNO2/c1-2-10(7-9-3-4-9)16-11-5-6-12(14(17)18)13(15)8-11/h5-6,8-10,16H,2-4,7H2,1H3,(H,17,18)
InChIKeyJCJGGOHXIJIIPE-UHFFFAOYSA-N
XLogP3.51
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-(1-cyclopropylbutan-2-ylamino)-2-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-5-(1-cyclopropylbutan-2-ylamino)benzoic acid
CID 63994008
2-fluoro-4-(hexan-3-ylcarbamoylamino)benzoic acid
CID 107796239
4-[(4-ethylcyclohexyl)amino]-2-fluorobenzoic acid
CID 113319767
2-fluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoic acid
CID 146583768
2-(1-cyclopropylbutan-2-ylamino)-6-fluorobenzoic acid
CID 79511641
4-(cyclopropylmethylcarbamoylamino)-2-fluorobenzoic acid
CID 107795723
2-fluoro-4-[(4-propylcyclohexyl)amino]benzoic acid
CID 115485237
4-amino-N-(1-cyclopropylbutan-2-yl)-2-fluorobenzamide
CID 63994432
2-fluoro-4-(4-methylpentan-2-ylamino)benzoic acid
CID 115485152
3-amino-2-(1-cyclopropylbutan-2-ylamino)benzoic acid
CID 112579043
4-[[cyclopropylmethyl(propan-2-yl)carbamoyl]amino]-2-fluorobenzoic acid
CID 107796201
2-fluoro-4-(hexadecan-2-ylamino)benzoic acid
CID 20536551

Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclopropylbutan-2-ylamino)-2-fluorobenzoic acid?
The IUPAC name of 4-(1-cyclopropylbutan-2-ylamino)-2-fluorobenzoic acid (CID 115485480) is 4-(1-cyclopropylbutan-2-ylamino)-2-fluorobenzoic acid.
What is the SMILES notation for 4-(1-cyclopropylbutan-2-ylamino)-2-fluorobenzoic acid?
The canonical SMILES for 4-(1-cyclopropylbutan-2-ylamino)-2-fluorobenzoic acid is CCC(CC1CC1)Nc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 4-(1-cyclopropylbutan-2-ylamino)-2-fluorobenzoic acid?
The InChIKey is JCJGGOHXIJIIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-2-10(7-9-3-4-9)16-11-5-6-12(14(17)18)13(15)8-11/h5-6,8-10,16H,2-4,7H2,1H3,(H,17,18).
What are the key properties of 4-(1-cyclopropylbutan-2-ylamino)-2-fluorobenzoic acid?
4-(1-cyclopropylbutan-2-ylamino)-2-fluorobenzoic acid has a molecular weight of 251.30 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclopropylbutan-2-ylamino)-2-fluorobenzoic acid is sourced from PubChem (CID 115485480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).