3-(azepan-1-yl)-3-(3-chloro-4-fluorophenyl)butanoic acid

C16H21ClFNO2 — CID 64529090

IUPAC3-(azepan-1-yl)-3-(3-chloro-4-fluorophenyl)butanoic acid
SMILESCC(CC(=O)O)(c1ccc(F)c(Cl)c1)N1CCCCCC1
InChIInChI=1S/C16H21ClFNO2/c1-16(11-15(20)21,19-8-4-2-3-5-9-19)12-6-7-14(18)13(17)10-12/h6-7,10H,2-5,8-9,11H2,1H3,(H,20,21)
InChIKeyBOCJTUPNSXJMHS-UHFFFAOYSA-N
MW313.80 g/mol
LogP4.05
Rot. Bonds4

About 3-(azepan-1-yl)-3-(3-chloro-4-fluorophenyl)butanoic acid

3-(azepan-1-yl)-3-(3-chloro-4-fluorophenyl)butanoic acid (PubChem CID 64529090) has the molecular formula C16H21ClFNO2 and a molecular weight of 313.80 g/mol. Its IUPAC name is 3-(azepan-1-yl)-3-(3-chloro-4-fluorophenyl)butanoic acid.

Molecular Properties

Compound Name3-(azepan-1-yl)-3-(3-chloro-4-fluorophenyl)butanoic acid
PubChem CID64529090
Molecular FormulaC16H21ClFNO2
Molecular Weight313.80 g/mol
Exact Mass313.12
IUPAC Name3-(azepan-1-yl)-3-(3-chloro-4-fluorophenyl)butanoic acid
SMILESCC(CC(=O)O)(c1ccc(F)c(Cl)c1)N1CCCCCC1
InChIInChI=1S/C16H21ClFNO2/c1-16(11-15(20)21,19-8-4-2-3-5-9-19)12-6-7-14(18)13(17)10-12/h6-7,10H,2-5,8-9,11H2,1H3,(H,20,21)
InChIKeyBOCJTUPNSXJMHS-UHFFFAOYSA-N
XLogP4.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.80
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-chloro-4-fluorophenyl)-3-pyrrolidin-1-ylbutanoic acid
CID 64527170
3-(azepan-1-yl)-3-(2,5-dichlorophenyl)butanoic acid
CID 64527529
3-(2,5-dichlorophenyl)-3-piperidin-1-ylbutanoic acid
CID 64526651
3-(2,4-dichloro-5-fluorophenyl)-3-pyrrolidin-1-ylbutanoic acid
CID 64528143
4-amino-3-(3-chloro-4-fluorophenyl)-3,4-dimethylpentanoic acid
CID 66089545
3-(azepan-1-yl)-3-(4-methoxyphenyl)butanoic acid
CID 64526937
3-pyrrolidin-1-yl-3-[3-(trifluoromethyl)phenyl]butanoic acid
CID 64529122
3-(3-chloro-4-fluorophenyl)-3-(dimethylamino)butanoic acid
CID 64528554
3-(2,6-difluorophenyl)-3-piperidin-1-ylbutanoic acid
CID 64527211
3-(2,4-difluorophenyl)-3-piperidin-1-ylbutanoic acid
CID 64527221
3-(azepan-1-yl)-3-(3-bromophenyl)butanoic acid
CID 64527330
3-(4-chlorophenyl)-3-morpholin-4-ylbutanoic acid
CID 64528314

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-3-(3-chloro-4-fluorophenyl)butanoic acid?
The IUPAC name of 3-(azepan-1-yl)-3-(3-chloro-4-fluorophenyl)butanoic acid (CID 64529090) is 3-(azepan-1-yl)-3-(3-chloro-4-fluorophenyl)butanoic acid.
What is the SMILES notation for 3-(azepan-1-yl)-3-(3-chloro-4-fluorophenyl)butanoic acid?
The canonical SMILES for 3-(azepan-1-yl)-3-(3-chloro-4-fluorophenyl)butanoic acid is CC(CC(=O)O)(c1ccc(F)c(Cl)c1)N1CCCCCC1.
What is the InChIKey of 3-(azepan-1-yl)-3-(3-chloro-4-fluorophenyl)butanoic acid?
The InChIKey is BOCJTUPNSXJMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFNO2/c1-16(11-15(20)21,19-8-4-2-3-5-9-19)12-6-7-14(18)13(17)10-12/h6-7,10H,2-5,8-9,11H2,1H3,(H,20,21).
What are the key properties of 3-(azepan-1-yl)-3-(3-chloro-4-fluorophenyl)butanoic acid?
3-(azepan-1-yl)-3-(3-chloro-4-fluorophenyl)butanoic acid has a molecular weight of 313.80 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-3-(3-chloro-4-fluorophenyl)butanoic acid is sourced from PubChem (CID 64529090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).