4-[[4-(4-fluorophenyl)azepan-1-yl]methyl]benzoic acid

C20H22FNO2 — CID 122032607

IUPAC4-[[4-(4-fluorophenyl)azepan-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCCC(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C20H22FNO2/c21-19-9-7-17(8-10-19)16-2-1-12-22(13-11-16)14-15-3-5-18(6-4-15)20(23)24/h3-10,16H,1-2,11-14H2,(H,23,24)
InChIKeyXSCVUNVILSRIJS-UHFFFAOYSA-N
MW327.40 g/mol
LogP4.29
Rot. Bonds4

About 4-[[4-(4-fluorophenyl)azepan-1-yl]methyl]benzoic acid

4-[[4-(4-fluorophenyl)azepan-1-yl]methyl]benzoic acid (PubChem CID 122032607) has the molecular formula C20H22FNO2 and a molecular weight of 327.40 g/mol. Its IUPAC name is 4-[[4-(4-fluorophenyl)azepan-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(4-fluorophenyl)azepan-1-yl]methyl]benzoic acid
PubChem CID122032607
Molecular FormulaC20H22FNO2
Molecular Weight327.40 g/mol
Exact Mass327.16
IUPAC Name4-[[4-(4-fluorophenyl)azepan-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCCC(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C20H22FNO2/c21-19-9-7-17(8-10-19)16-2-1-12-22(13-11-16)14-15-3-5-18(6-4-15)20(23)24/h3-10,16H,1-2,11-14H2,(H,23,24)
InChIKeyXSCVUNVILSRIJS-UHFFFAOYSA-N
XLogP4.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[4-(4-fluorophenyl)azepan-1-yl]methyl]benzoic acid
CID 122032608
4-(1-benzylpiperidin-4-yl)benzoic acid
CID 125492559
4-[(4-phenylpiperidin-1-yl)methyl]benzoic acid;hydrochloride
CID 146018012
N-methyl-4-[[(4R)-4-phenylazepan-1-yl]methyl]benzamide
CID 95176105
(4-fluorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 24724346
1-[(4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4641825
4-[[4-(3-chlorophenyl)piperidin-1-yl]methyl]benzoic acid
CID 122033759
4-[[3-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methyl]benzoic acid
CID 110120079
1-[(4-fluorophenyl)methyl]-3-phenylpyrrolidine
CID 60603464
N-hydroxy-4-[(4-phenylpiperidin-1-yl)methyl]benzamide
CID 163366143
4-[1-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)phenyl]methyl]piperidin-4-yl]benzoic acid
CID 77137132
4-(1-methylazepan-4-yl)benzoic acid
CID 83841215

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-fluorophenyl)azepan-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-(4-fluorophenyl)azepan-1-yl]methyl]benzoic acid (CID 122032607) is 4-[[4-(4-fluorophenyl)azepan-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-(4-fluorophenyl)azepan-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-(4-fluorophenyl)azepan-1-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2CCCC(c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 4-[[4-(4-fluorophenyl)azepan-1-yl]methyl]benzoic acid?
The InChIKey is XSCVUNVILSRIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO2/c21-19-9-7-17(8-10-19)16-2-1-12-22(13-11-16)14-15-3-5-18(6-4-15)20(23)24/h3-10,16H,1-2,11-14H2,(H,23,24).
What are the key properties of 4-[[4-(4-fluorophenyl)azepan-1-yl]methyl]benzoic acid?
4-[[4-(4-fluorophenyl)azepan-1-yl]methyl]benzoic acid has a molecular weight of 327.40 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-fluorophenyl)azepan-1-yl]methyl]benzoic acid is sourced from PubChem (CID 122032607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).