4-fluoro-2-[(4-methylazepan-1-yl)methyl]benzoic acid

C15H20FNO2 — CID 107907939

IUPAC4-fluoro-2-[(4-methylazepan-1-yl)methyl]benzoic acid
SMILESCC1CCCN(Cc2cc(F)ccc2C(=O)O)CC1
InChIInChI=1S/C15H20FNO2/c1-11-3-2-7-17(8-6-11)10-12-9-13(16)4-5-14(12)15(18)19/h4-5,9,11H,2-3,6-8,10H2,1H3,(H,18,19)
InChIKeyRGINLUOPLNHUFY-UHFFFAOYSA-N
MW265.33 g/mol
LogP3.15
Rot. Bonds3

About 4-fluoro-2-[(4-methylazepan-1-yl)methyl]benzoic acid

4-fluoro-2-[(4-methylazepan-1-yl)methyl]benzoic acid (PubChem CID 107907939) has the molecular formula C15H20FNO2 and a molecular weight of 265.33 g/mol. Its IUPAC name is 4-fluoro-2-[(4-methylazepan-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[(4-methylazepan-1-yl)methyl]benzoic acid
PubChem CID107907939
Molecular FormulaC15H20FNO2
Molecular Weight265.33 g/mol
Exact Mass265.15
IUPAC Name4-fluoro-2-[(4-methylazepan-1-yl)methyl]benzoic acid
SMILESCC1CCCN(Cc2cc(F)ccc2C(=O)O)CC1
InChIInChI=1S/C15H20FNO2/c1-11-3-2-7-17(8-6-11)10-12-9-13(16)4-5-14(12)15(18)19/h4-5,9,11H,2-3,6-8,10H2,1H3,(H,18,19)
InChIKeyRGINLUOPLNHUFY-UHFFFAOYSA-N
XLogP3.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-fluorobenzoic acid
CID 107907543
4-fluoro-2-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 107907966
2-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-4-fluorobenzoic acid
CID 107907906
[5-fluoro-2-[(4-methylpiperidin-1-yl)methyl]phenyl]boronic acid
CID 54970709
4-fluoro-2-[[methyl-(4-methylcyclohexyl)amino]methyl]benzoic acid
CID 107907796
2-[(2-ethylpiperidin-1-yl)methyl]-4-fluorobenzoic acid
CID 107907513
3-fluoro-4-[(4-methylazepan-1-yl)methyl]aniline
CID 64769448
1-[(2-carbamothioyl-5-fluorophenyl)methyl]piperidine-3-carboxamide
CID 64763390
2-ethyl-4-fluorobenzoic acid
CID 22101376
4-methoxy-3-[(4-methylpiperidin-1-yl)methyl]benzoic acid
CID 62019516
5-fluoro-2-(4-methylpiperidin-1-yl)benzoic acid
CID 43312941
2-[(dimethylamino)methyl]-4-fluorobenzoic acid
CID 107907408

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(4-methylazepan-1-yl)methyl]benzoic acid?
The IUPAC name of 4-fluoro-2-[(4-methylazepan-1-yl)methyl]benzoic acid (CID 107907939) is 4-fluoro-2-[(4-methylazepan-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-fluoro-2-[(4-methylazepan-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-fluoro-2-[(4-methylazepan-1-yl)methyl]benzoic acid is CC1CCCN(Cc2cc(F)ccc2C(=O)O)CC1.
What is the InChIKey of 4-fluoro-2-[(4-methylazepan-1-yl)methyl]benzoic acid?
The InChIKey is RGINLUOPLNHUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2/c1-11-3-2-7-17(8-6-11)10-12-9-13(16)4-5-14(12)15(18)19/h4-5,9,11H,2-3,6-8,10H2,1H3,(H,18,19).
What are the key properties of 4-fluoro-2-[(4-methylazepan-1-yl)methyl]benzoic acid?
4-fluoro-2-[(4-methylazepan-1-yl)methyl]benzoic acid has a molecular weight of 265.33 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(4-methylazepan-1-yl)methyl]benzoic acid is sourced from PubChem (CID 107907939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).