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

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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).