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

C16H22FNO2 — CID 107453074

IUPAC3-[[(2,2-dimethylcyclohexyl)amino]methyl]-4-fluorobenzoic acid
SMILESCC1(C)CCCCC1NCc1cc(C(=O)O)ccc1F
InChIInChI=1S/C16H22FNO2/c1-16(2)8-4-3-5-14(16)18-10-12-9-11(15(19)20)6-7-13(12)17/h6-7,9,14,18H,3-5,8,10H2,1-2H3,(H,19,20)
InChIKeyJLFCKNGTHDHKKJ-UHFFFAOYSA-N
MW279.35 g/mol
LogP3.58
Rot. Bonds4

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

3-[[(2,2-dimethylcyclohexyl)amino]methyl]-4-fluorobenzoic acid (PubChem CID 107453074) has the molecular formula C16H22FNO2 and a molecular weight of 279.35 g/mol. Its IUPAC name is 3-[[(2,2-dimethylcyclohexyl)amino]methyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[(2,2-dimethylcyclohexyl)amino]methyl]-4-fluorobenzoic acid
PubChem CID107453074
Molecular FormulaC16H22FNO2
Molecular Weight279.35 g/mol
Exact Mass279.16
IUPAC Name3-[[(2,2-dimethylcyclohexyl)amino]methyl]-4-fluorobenzoic acid
SMILESCC1(C)CCCCC1NCc1cc(C(=O)O)ccc1F
InChIInChI=1S/C16H22FNO2/c1-16(2)8-4-3-5-14(16)18-10-12-9-11(15(19)20)6-7-13(12)17/h6-7,9,14,18H,3-5,8,10H2,1-2H3,(H,19,20)
InChIKeyJLFCKNGTHDHKKJ-UHFFFAOYSA-N
XLogP3.58
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 409199
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4-[[(4-Tert-butylbenzoyl)amino]methyl]-3-fluorobenzoic acid
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4-[[(4-Tert-butylbenzoyl)amino]methyl]-2-fluorobenzoic acid
CID 137656636
4-{[(5,5-Dimethyl-3-oxocyclohex-1-en-1-yl)amino]methyl}benzoic acid
CID 845897
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CID 132019620
Benzoic acid, 3-((ethylamino)carbonyl)-
CID 182767
3-[[(4-Tert-butylbenzoyl)amino]methyl]benzoic acid
CID 108745395
3,5-Bis(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoic acid
CID 464171
3-((Dimethylamino)methyl)benzoic acid
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CID 45266999

Frequently Asked Questions

What is the IUPAC name of 3-[[(2,2-dimethylcyclohexyl)amino]methyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[[(2,2-dimethylcyclohexyl)amino]methyl]-4-fluorobenzoic acid (CID 107453074) is 3-[[(2,2-dimethylcyclohexyl)amino]methyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[[(2,2-dimethylcyclohexyl)amino]methyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[[(2,2-dimethylcyclohexyl)amino]methyl]-4-fluorobenzoic acid is CC1(C)CCCCC1NCc1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-[[(2,2-dimethylcyclohexyl)amino]methyl]-4-fluorobenzoic acid?
The InChIKey is JLFCKNGTHDHKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-16(2)8-4-3-5-14(16)18-10-12-9-11(15(19)20)6-7-13(12)17/h6-7,9,14,18H,3-5,8,10H2,1-2H3,(H,19,20).
What are the key properties of 3-[[(2,2-dimethylcyclohexyl)amino]methyl]-4-fluorobenzoic acid?
3-[[(2,2-dimethylcyclohexyl)amino]methyl]-4-fluorobenzoic acid has a molecular weight of 279.35 g/mol, XLogP of 3.58, 4 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]methyl]-4-fluorobenzoic acid is sourced from PubChem (CID 107453074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).