5-[(3-ethylcyclopentyl)amino]-2,4-difluorobenzoic acid

C14H17F2NO2 — CID 64502134

IUPAC5-[(3-ethylcyclopentyl)amino]-2,4-difluorobenzoic acid
SMILESCCC1CCC(Nc2cc(C(=O)O)c(F)cc2F)C1
InChIInChI=1S/C14H17F2NO2/c1-2-8-3-4-9(5-8)17-13-6-10(14(18)19)11(15)7-12(13)16/h6-9,17H,2-5H2,1H3,(H,18,19)
InChIKeyNBVGTLQNRHUHBR-UHFFFAOYSA-N
MW269.29 g/mol
LogP3.65
Rot. Bonds4

About 5-[(3-ethylcyclopentyl)amino]-2,4-difluorobenzoic acid

5-[(3-ethylcyclopentyl)amino]-2,4-difluorobenzoic acid (PubChem CID 64502134) has the molecular formula C14H17F2NO2 and a molecular weight of 269.29 g/mol. Its IUPAC name is 5-[(3-ethylcyclopentyl)amino]-2,4-difluorobenzoic acid.

Molecular Properties

Compound Name5-[(3-ethylcyclopentyl)amino]-2,4-difluorobenzoic acid
PubChem CID64502134
Molecular FormulaC14H17F2NO2
Molecular Weight269.29 g/mol
Exact Mass269.12
IUPAC Name5-[(3-ethylcyclopentyl)amino]-2,4-difluorobenzoic acid
SMILESCCC1CCC(Nc2cc(C(=O)O)c(F)cc2F)C1
InChIInChI=1S/C14H17F2NO2/c1-2-8-3-4-9(5-8)17-13-6-10(14(18)19)11(15)7-12(13)16/h6-9,17H,2-5H2,1H3,(H,18,19)
InChIKeyNBVGTLQNRHUHBR-UHFFFAOYSA-N
XLogP3.65
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(3-aminocyclobutyl)amino]-2,4-difluorobenzoic acid
CID 80560599
5-(cyclopentylamino)-2,4-difluorobenzoic acid
CID 43737090
5-(cycloheptylamino)-2,4-difluorobenzoic acid
CID 43737089
methyl 5-[(3-aminocyclopentyl)amino]-2,4-difluorobenzoate
CID 79461119
5-(cyclopropylmethylamino)-2,4-difluorobenzoic acid
CID 43737180
4-[(4-ethylcyclohexyl)amino]-2-fluorobenzoic acid
CID 113319767
2,4-difluoro-5-[(4-propylcyclohexyl)amino]benzamide
CID 43673699
5-(ethylamino)-2,4-difluorobenzoic acid
CID 43737186
methyl 5-[(3-aminocyclohexyl)amino]-2,4-difluorobenzoate
CID 79458856
5-[(2,6-dimethylcyclohexyl)amino]-2,4-difluorobenzoic acid
CID 43737100
2,4-difluoro-5-[(2-methylcyclopentyl)amino]benzoic acid
CID 65043851
1-N-(3-ethylcyclohexyl)-2-fluorobenzene-1,4-diamine
CID 64749014

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethylcyclopentyl)amino]-2,4-difluorobenzoic acid?
The IUPAC name of 5-[(3-ethylcyclopentyl)amino]-2,4-difluorobenzoic acid (CID 64502134) is 5-[(3-ethylcyclopentyl)amino]-2,4-difluorobenzoic acid.
What is the SMILES notation for 5-[(3-ethylcyclopentyl)amino]-2,4-difluorobenzoic acid?
The canonical SMILES for 5-[(3-ethylcyclopentyl)amino]-2,4-difluorobenzoic acid is CCC1CCC(Nc2cc(C(=O)O)c(F)cc2F)C1.
What is the InChIKey of 5-[(3-ethylcyclopentyl)amino]-2,4-difluorobenzoic acid?
The InChIKey is NBVGTLQNRHUHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2/c1-2-8-3-4-9(5-8)17-13-6-10(14(18)19)11(15)7-12(13)16/h6-9,17H,2-5H2,1H3,(H,18,19).
What are the key properties of 5-[(3-ethylcyclopentyl)amino]-2,4-difluorobenzoic acid?
5-[(3-ethylcyclopentyl)amino]-2,4-difluorobenzoic acid has a molecular weight of 269.29 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethylcyclopentyl)amino]-2,4-difluorobenzoic acid is sourced from PubChem (CID 64502134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).