5-(cycloheptylamino)-2,4-difluorobenzoic acid

C14H17F2NO2 — CID 43737089

IUPAC5-(cycloheptylamino)-2,4-difluorobenzoic acid
SMILESO=C(O)c1cc(NC2CCCCCC2)c(F)cc1F
InChIInChI=1S/C14H17F2NO2/c15-11-8-12(16)13(7-10(11)14(18)19)17-9-5-3-1-2-4-6-9/h7-9,17H,1-6H2,(H,18,19)
InChIKeyBOYRQEMAAFJOCY-UHFFFAOYSA-N
MW269.29 g/mol
LogP3.80
Rot. Bonds3

About 5-(cycloheptylamino)-2,4-difluorobenzoic acid

5-(cycloheptylamino)-2,4-difluorobenzoic acid (PubChem CID 43737089) has the molecular formula C14H17F2NO2 and a molecular weight of 269.29 g/mol. Its IUPAC name is 5-(cycloheptylamino)-2,4-difluorobenzoic acid.

Molecular Properties

Compound Name5-(cycloheptylamino)-2,4-difluorobenzoic acid
PubChem CID43737089
Molecular FormulaC14H17F2NO2
Molecular Weight269.29 g/mol
Exact Mass269.12
IUPAC Name5-(cycloheptylamino)-2,4-difluorobenzoic acid
SMILESO=C(O)c1cc(NC2CCCCCC2)c(F)cc1F
InChIInChI=1S/C14H17F2NO2/c15-11-8-12(16)13(7-10(11)14(18)19)17-9-5-3-1-2-4-6-9/h7-9,17H,1-6H2,(H,18,19)
InChIKeyBOYRQEMAAFJOCY-UHFFFAOYSA-N
XLogP3.80
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-(cyclopentylamino)-2,4-difluorobenzoic acid
CID 43737090
5-(cyclohexylamino)-2,4-difluorobenzamide
CID 43673780
2-(cyclohexylamino)-4,5-difluorobenzoic acid
CID 82933532
5-[(3-aminocyclobutyl)amino]-2,4-difluorobenzoic acid
CID 80560599
5-[(2,6-dimethylcyclohexyl)amino]-2,4-difluorobenzoic acid
CID 43737100
2-(cyclopentylamino)-4-fluorobenzoic acid
CID 82933177
2,4-difluoro-5-[(2-methylcyclopentyl)amino]benzoic acid
CID 65043851
5-[(3-ethylcyclopentyl)amino]-2,4-difluorobenzoic acid
CID 64502134
5-(cyclopropylmethylamino)-2,4-difluorobenzoic acid
CID 43737180
2-(cyclooctylamino)-4-methylbenzoic acid
CID 63512183
2-(cyclohexylamino)-5-methoxybenzoic acid
CID 82932893
5-(cyclobutylmethylcarbamoylamino)-2,4-difluorobenzoic acid
CID 61197047

Frequently Asked Questions

What is the IUPAC name of 5-(cycloheptylamino)-2,4-difluorobenzoic acid?
The IUPAC name of 5-(cycloheptylamino)-2,4-difluorobenzoic acid (CID 43737089) is 5-(cycloheptylamino)-2,4-difluorobenzoic acid.
What is the SMILES notation for 5-(cycloheptylamino)-2,4-difluorobenzoic acid?
The canonical SMILES for 5-(cycloheptylamino)-2,4-difluorobenzoic acid is O=C(O)c1cc(NC2CCCCCC2)c(F)cc1F.
What is the InChIKey of 5-(cycloheptylamino)-2,4-difluorobenzoic acid?
The InChIKey is BOYRQEMAAFJOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2/c15-11-8-12(16)13(7-10(11)14(18)19)17-9-5-3-1-2-4-6-9/h7-9,17H,1-6H2,(H,18,19).
What are the key properties of 5-(cycloheptylamino)-2,4-difluorobenzoic acid?
5-(cycloheptylamino)-2,4-difluorobenzoic acid has a molecular weight of 269.29 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cycloheptylamino)-2,4-difluorobenzoic acid is sourced from PubChem (CID 43737089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).