3-[[4-(4-fluorophenyl)azepan-1-yl]methyl]benzoic acid

C20H22FNO2 — CID 122032608

IUPAC3-[[4-(4-fluorophenyl)azepan-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCCC(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C20H22FNO2/c21-19-8-6-17(7-9-19)16-5-2-11-22(12-10-16)14-15-3-1-4-18(13-15)20(23)24/h1,3-4,6-9,13,16H,2,5,10-12,14H2,(H,23,24)
InChIKeyZFTWSPWIIVLVPA-UHFFFAOYSA-N
MW327.40 g/mol
LogP4.29
Rot. Bonds4

About 3-[[4-(4-fluorophenyl)azepan-1-yl]methyl]benzoic acid

3-[[4-(4-fluorophenyl)azepan-1-yl]methyl]benzoic acid (PubChem CID 122032608) has the molecular formula C20H22FNO2 and a molecular weight of 327.40 g/mol. Its IUPAC name is 3-[[4-(4-fluorophenyl)azepan-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-(4-fluorophenyl)azepan-1-yl]methyl]benzoic acid
PubChem CID122032608
Molecular FormulaC20H22FNO2
Molecular Weight327.40 g/mol
Exact Mass327.16
IUPAC Name3-[[4-(4-fluorophenyl)azepan-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCCC(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C20H22FNO2/c21-19-8-6-17(7-9-19)16-5-2-11-22(12-10-16)14-15-3-1-4-18(13-15)20(23)24/h1,3-4,6-9,13,16H,2,5,10-12,14H2,(H,23,24)
InChIKeyZFTWSPWIIVLVPA-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

4-[[4-(4-fluorophenyl)azepan-1-yl]methyl]benzoic acid
CID 122032607
3-[(4-phenylpiperidin-1-yl)methyl]benzoic acid
CID 122028587
[3-(azepan-1-ylmethyl)phenyl]-[3-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 135115736
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
3-[[3-(4-nitrophenyl)piperidin-1-yl]methyl]benzoic acid
CID 122035044
4-(1-benzylpiperidin-4-yl)benzoic acid
CID 125492559
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
1-[(3-carboxyphenyl)methyl]piperidine-4-carboxylic acid
CID 82162737
[2-(4-fluorophenyl)morpholin-4-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 47517184
3-[[[3-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid
CID 122030822
3-[[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 122028616
3-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]benzoic acid
CID 118717670

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-fluorophenyl)azepan-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-(4-fluorophenyl)azepan-1-yl]methyl]benzoic acid (CID 122032608) is 3-[[4-(4-fluorophenyl)azepan-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-(4-fluorophenyl)azepan-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-(4-fluorophenyl)azepan-1-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2CCCC(c3ccc(F)cc3)CC2)c1.
What is the InChIKey of 3-[[4-(4-fluorophenyl)azepan-1-yl]methyl]benzoic acid?
The InChIKey is ZFTWSPWIIVLVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO2/c21-19-8-6-17(7-9-19)16-5-2-11-22(12-10-16)14-15-3-1-4-18(13-15)20(23)24/h1,3-4,6-9,13,16H,2,5,10-12,14H2,(H,23,24).
What are the key properties of 3-[[4-(4-fluorophenyl)azepan-1-yl]methyl]benzoic acid?
3-[[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 3-[[4-(4-fluorophenyl)azepan-1-yl]methyl]benzoic acid is sourced from PubChem (CID 122032608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).