3-[4-(azepan-1-yl)-3,5-difluorophenyl]prop-2-enoic acid

C15H17F2NO2 — CID 76983576

IUPAC3-[4-(azepan-1-yl)-3,5-difluorophenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(F)c(N2CCCCCC2)c(F)c1
InChIInChI=1S/C15H17F2NO2/c16-12-9-11(5-6-14(19)20)10-13(17)15(12)18-7-3-1-2-4-8-18/h5-6,9-10H,1-4,7-8H2,(H,19,20)
InChIKeyBRKHKZLMKOPNMD-UHFFFAOYSA-N
MW281.30 g/mol
LogP3.44
Rot. Bonds3

About 3-[4-(azepan-1-yl)-3,5-difluorophenyl]prop-2-enoic acid

3-[4-(azepan-1-yl)-3,5-difluorophenyl]prop-2-enoic acid (PubChem CID 76983576) has the molecular formula C15H17F2NO2 and a molecular weight of 281.30 g/mol. Its IUPAC name is 3-[4-(azepan-1-yl)-3,5-difluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(azepan-1-yl)-3,5-difluorophenyl]prop-2-enoic acid
PubChem CID76983576
Molecular FormulaC15H17F2NO2
Molecular Weight281.30 g/mol
Exact Mass281.12
IUPAC Name3-[4-(azepan-1-yl)-3,5-difluorophenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(F)c(N2CCCCCC2)c(F)c1
InChIInChI=1S/C15H17F2NO2/c16-12-9-11(5-6-14(19)20)10-13(17)15(12)18-7-3-1-2-4-8-18/h5-6,9-10H,1-4,7-8H2,(H,19,20)
InChIKeyBRKHKZLMKOPNMD-UHFFFAOYSA-N
XLogP3.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3,5-difluoro-4-(2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid
CID 76983560
3-[3,5-difluoro-4-(4-methyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid
CID 77051996
3-[4-(2,2-dimethylpyrrolidin-1-yl)-3,5-difluorophenyl]prop-2-enoic acid
CID 76987311
3-[4-(2,3-dimethylpiperidin-1-yl)-3,5-difluorophenyl]prop-2-enoic acid
CID 76983668
(E)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-3-phenylprop-2-enamide
CID 52666568
(E)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
CID 18363088
(E)-3-[4-(azocan-1-yl)-3-chlorophenyl]prop-2-enoic acid
CID 81155154
3-[4-(azocan-1-yl)-3-methylphenyl]prop-2-enoic acid
CID 76936137
(E)-3-[4-(azepan-1-yl)-3-methylphenyl]prop-2-enoic acid
CID 55039965
(E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoic acid
CID 14049929
3-(6-piperidin-1-yl-3-pyridinyl)prop-2-enoic acid
CID 69116911
3-[4-(2-carbamoylpiperidin-1-yl)-3-fluorophenyl]prop-2-enoic acid
CID 76910209

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azepan-1-yl)-3,5-difluorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(azepan-1-yl)-3,5-difluorophenyl]prop-2-enoic acid (CID 76983576) is 3-[4-(azepan-1-yl)-3,5-difluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(azepan-1-yl)-3,5-difluorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(azepan-1-yl)-3,5-difluorophenyl]prop-2-enoic acid is O=C(O)C=Cc1cc(F)c(N2CCCCCC2)c(F)c1.
What is the InChIKey of 3-[4-(azepan-1-yl)-3,5-difluorophenyl]prop-2-enoic acid?
The InChIKey is BRKHKZLMKOPNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO2/c16-12-9-11(5-6-14(19)20)10-13(17)15(12)18-7-3-1-2-4-8-18/h5-6,9-10H,1-4,7-8H2,(H,19,20).
What are the key properties of 3-[4-(azepan-1-yl)-3,5-difluorophenyl]prop-2-enoic acid?
3-[4-(azepan-1-yl)-3,5-difluorophenyl]prop-2-enoic acid has a molecular weight of 281.30 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azepan-1-yl)-3,5-difluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 76983576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).