3-[(2,2-dimethylcyclohexyl)amino]-4-fluorobenzoic acid

C15H20FNO2 — CID 79834911

IUPAC3-[(2,2-dimethylcyclohexyl)amino]-4-fluorobenzoic acid
SMILESCC1(C)CCCCC1Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C15H20FNO2/c1-15(2)8-4-3-5-13(15)17-12-9-10(14(18)19)6-7-11(12)16/h6-7,9,13,17H,3-5,8H2,1-2H3,(H,18,19)
InChIKeyQAZQHLDVPQYVCI-UHFFFAOYSA-N
MW265.33 g/mol
LogP3.90
Rot. Bonds3

About 3-[(2,2-dimethylcyclohexyl)amino]-4-fluorobenzoic acid

3-[(2,2-dimethylcyclohexyl)amino]-4-fluorobenzoic acid (PubChem CID 79834911) has the molecular formula C15H20FNO2 and a molecular weight of 265.33 g/mol. Its IUPAC name is 3-[(2,2-dimethylcyclohexyl)amino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(2,2-dimethylcyclohexyl)amino]-4-fluorobenzoic acid
PubChem CID79834911
Molecular FormulaC15H20FNO2
Molecular Weight265.33 g/mol
Exact Mass265.15
IUPAC Name3-[(2,2-dimethylcyclohexyl)amino]-4-fluorobenzoic acid
SMILESCC1(C)CCCCC1Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C15H20FNO2/c1-15(2)8-4-3-5-13(15)17-12-9-10(14(18)19)6-7-11(12)16/h6-7,9,13,17H,3-5,8H2,1-2H3,(H,18,19)
InChIKeyQAZQHLDVPQYVCI-UHFFFAOYSA-N
XLogP3.90
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethylcyclohexyl)amino]-4-fluorobenzoic acid?
The IUPAC name of 3-[(2,2-dimethylcyclohexyl)amino]-4-fluorobenzoic acid (CID 79834911) is 3-[(2,2-dimethylcyclohexyl)amino]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(2,2-dimethylcyclohexyl)amino]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(2,2-dimethylcyclohexyl)amino]-4-fluorobenzoic acid is CC1(C)CCCCC1Nc1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-[(2,2-dimethylcyclohexyl)amino]-4-fluorobenzoic acid?
The InChIKey is QAZQHLDVPQYVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2/c1-15(2)8-4-3-5-13(15)17-12-9-10(14(18)19)6-7-11(12)16/h6-7,9,13,17H,3-5,8H2,1-2H3,(H,18,19).
What are the key properties of 3-[(2,2-dimethylcyclohexyl)amino]-4-fluorobenzoic acid?
3-[(2,2-dimethylcyclohexyl)amino]-4-fluorobenzoic acid has a molecular weight of 265.33 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethylcyclohexyl)amino]-4-fluorobenzoic acid is sourced from PubChem (CID 79834911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).