4-[cyclopentyl(ethyl)amino]-2,3-difluorobenzoic acid

C14H17F2NO2 — CID 107935599

IUPAC4-[cyclopentyl(ethyl)amino]-2,3-difluorobenzoic acid
SMILESCCN(c1ccc(C(=O)O)c(F)c1F)C1CCCC1
InChIInChI=1S/C14H17F2NO2/c1-2-17(9-5-3-4-6-9)11-8-7-10(14(18)19)12(15)13(11)16/h7-9H,2-6H2,1H3,(H,18,19)
InChIKeyIPQWRBYUBYWTGK-UHFFFAOYSA-N
MW269.29 g/mol
LogP3.43
Rot. Bonds4

About 4-[cyclopentyl(ethyl)amino]-2,3-difluorobenzoic acid

4-[cyclopentyl(ethyl)amino]-2,3-difluorobenzoic acid (PubChem CID 107935599) has the molecular formula C14H17F2NO2 and a molecular weight of 269.29 g/mol. Its IUPAC name is 4-[cyclopentyl(ethyl)amino]-2,3-difluorobenzoic acid.

Molecular Properties

Compound Name4-[cyclopentyl(ethyl)amino]-2,3-difluorobenzoic acid
PubChem CID107935599
Molecular FormulaC14H17F2NO2
Molecular Weight269.29 g/mol
Exact Mass269.12
IUPAC Name4-[cyclopentyl(ethyl)amino]-2,3-difluorobenzoic acid
SMILESCCN(c1ccc(C(=O)O)c(F)c1F)C1CCCC1
InChIInChI=1S/C14H17F2NO2/c1-2-17(9-5-3-4-6-9)11-8-7-10(14(18)19)12(15)13(11)16/h7-9H,2-6H2,1H3,(H,18,19)
InChIKeyIPQWRBYUBYWTGK-UHFFFAOYSA-N
XLogP3.43
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(diethylamino)-2,3-difluorobenzoic acid
CID 107935565
2-(4-carbamothioyl-N-cyclopentyl-2,3-difluoroanilino)acetamide
CID 107934762
2,3-difluoro-4-[methyl-(3-methylcyclohexyl)amino]benzoic acid
CID 107935646
2-amino-4-[cyclopentyl(ethyl)amino]benzoic acid
CID 113419729
4-chloro-3-[cyclopentyl(ethyl)amino]-2-methylbenzoic acid
CID 70874181
(E)-3-[2-[cyclohexyl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid
CID 43313075
4-[ethyl(2,2,2-trifluoroethyl)amino]-2,3-difluorobenzoic acid
CID 107935629
4-[butyl(ethyl)amino]-2,3-difluorobenzoic acid
CID 107935574
4-[2-[cyclopentyl(methyl)amino]ethylamino]-2,3-difluorobenzoic acid
CID 79834906
1-[4-[cyclopentyl(ethyl)amino]-3-fluorophenyl]ethanol
CID 43541379
4-[cyclopropyl(propyl)amino]-2,3-difluorobenzenecarbothioamide
CID 114017810
4-[2-(dimethylamino)ethyl-methylamino]-2,3-difluorobenzoic acid
CID 107935744

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopentyl(ethyl)amino]-2,3-difluorobenzoic acid?
The IUPAC name of 4-[cyclopentyl(ethyl)amino]-2,3-difluorobenzoic acid (CID 107935599) is 4-[cyclopentyl(ethyl)amino]-2,3-difluorobenzoic acid.
What is the SMILES notation for 4-[cyclopentyl(ethyl)amino]-2,3-difluorobenzoic acid?
The canonical SMILES for 4-[cyclopentyl(ethyl)amino]-2,3-difluorobenzoic acid is CCN(c1ccc(C(=O)O)c(F)c1F)C1CCCC1.
What is the InChIKey of 4-[cyclopentyl(ethyl)amino]-2,3-difluorobenzoic acid?
The InChIKey is IPQWRBYUBYWTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2/c1-2-17(9-5-3-4-6-9)11-8-7-10(14(18)19)12(15)13(11)16/h7-9H,2-6H2,1H3,(H,18,19).
What are the key properties of 4-[cyclopentyl(ethyl)amino]-2,3-difluorobenzoic acid?
4-[cyclopentyl(ethyl)amino]-2,3-difluorobenzoic acid has a molecular weight of 269.29 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopentyl(ethyl)amino]-2,3-difluorobenzoic acid is sourced from PubChem (CID 107935599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).