5-[(4,4-dimethylcycloheptyl)amino]-2-fluorobenzoic acid

C16H22FNO2 — CID 65084402

IUPAC5-[(4,4-dimethylcycloheptyl)amino]-2-fluorobenzoic acid
SMILESCC1(C)CCCC(Nc2ccc(F)c(C(=O)O)c2)CC1
InChIInChI=1S/C16H22FNO2/c1-16(2)8-3-4-11(7-9-16)18-12-5-6-14(17)13(10-12)15(19)20/h5-6,10-11,18H,3-4,7-9H2,1-2H3,(H,19,20)
InChIKeyKBRLSXDZZQLURF-UHFFFAOYSA-N
MW279.36 g/mol
LogP4.29
Rot. Bonds3

About 5-[(4,4-dimethylcycloheptyl)amino]-2-fluorobenzoic acid

5-[(4,4-dimethylcycloheptyl)amino]-2-fluorobenzoic acid (PubChem CID 65084402) has the molecular formula C16H22FNO2 and a molecular weight of 279.36 g/mol. Its IUPAC name is 5-[(4,4-dimethylcycloheptyl)amino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[(4,4-dimethylcycloheptyl)amino]-2-fluorobenzoic acid
PubChem CID65084402
Molecular FormulaC16H22FNO2
Molecular Weight279.36 g/mol
Exact Mass279.16
IUPAC Name5-[(4,4-dimethylcycloheptyl)amino]-2-fluorobenzoic acid
SMILESCC1(C)CCCC(Nc2ccc(F)c(C(=O)O)c2)CC1
InChIInChI=1S/C16H22FNO2/c1-16(2)8-3-4-11(7-9-16)18-12-5-6-14(17)13(10-12)15(19)20/h5-6,10-11,18H,3-4,7-9H2,1-2H3,(H,19,20)
InChIKeyKBRLSXDZZQLURF-UHFFFAOYSA-N
XLogP4.29
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 5-[(4,4-dimethylcycloheptyl)amino]-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

N-[5-[(4,4-dimethylcycloheptyl)amino]-2-fluorophenyl]acetamide
CID 65083100
4-[(4,4-dimethylcycloheptyl)amino]benzoic acid
CID 65083920
2-fluoro-5-[(4-hydroxycyclohexyl)amino]benzoic acid
CID 82539355
5-[(1-ethylazepan-4-yl)amino]-2-fluorobenzoic acid
CID 65074426
2-chloro-5-[(4,4-dimethylcycloheptyl)amino]-N-methylbenzamide
CID 65083154
5-[(1,1-dioxothian-3-yl)amino]-2-fluorobenzoic acid
CID 63922414
N-(3-fluoro-4-methoxyphenyl)-4,4-dimethylcycloheptan-1-amine
CID 65084024
5-[(3,3-dimethylcyclopentyl)amino]-2-(trifluoromethyl)benzoic acid
CID 114541248
2-fluoro-5-[(2-methylcyclopentyl)amino]benzoic acid
CID 65044578
2-amino-5-(cyclooctylamino)benzoic acid
CID 60989029
5-(cyclohexylamino)-2-methylbenzoic acid
CID 82932718
5-(cyclobutylcarbamoylamino)-2-fluorobenzoic acid
CID 62415401

Frequently Asked Questions

What is the IUPAC name of 5-[(4,4-dimethylcycloheptyl)amino]-2-fluorobenzoic acid?
The IUPAC name of 5-[(4,4-dimethylcycloheptyl)amino]-2-fluorobenzoic acid (CID 65084402) is 5-[(4,4-dimethylcycloheptyl)amino]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[(4,4-dimethylcycloheptyl)amino]-2-fluorobenzoic acid?
The canonical SMILES for 5-[(4,4-dimethylcycloheptyl)amino]-2-fluorobenzoic acid is CC1(C)CCCC(Nc2ccc(F)c(C(=O)O)c2)CC1.
What is the InChIKey of 5-[(4,4-dimethylcycloheptyl)amino]-2-fluorobenzoic acid?
The InChIKey is KBRLSXDZZQLURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-16(2)8-3-4-11(7-9-16)18-12-5-6-14(17)13(10-12)15(19)20/h5-6,10-11,18H,3-4,7-9H2,1-2H3,(H,19,20).
What are the key properties of 5-[(4,4-dimethylcycloheptyl)amino]-2-fluorobenzoic acid?
5-[(4,4-dimethylcycloheptyl)amino]-2-fluorobenzoic acid has a molecular weight of 279.36 g/mol, XLogP of 4.29, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,4-dimethylcycloheptyl)amino]-2-fluorobenzoic acid is sourced from PubChem (CID 65084402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).