3-[2-(azepan-1-ylmethyl)-5-fluorophenyl]prop-2-enoic acid

C16H20FNO2 — CID 76909181

IUPAC3-[2-(azepan-1-ylmethyl)-5-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(F)ccc1CN1CCCCCC1
InChIInChI=1S/C16H20FNO2/c17-15-7-5-14(13(11-15)6-8-16(19)20)12-18-9-3-1-2-4-10-18/h5-8,11H,1-4,9-10,12H2,(H,19,20)
InChIKeyONHAFBYRNOOWKH-UHFFFAOYSA-N
MW277.34 g/mol
LogP3.30
Rot. Bonds4

About 3-[2-(azepan-1-ylmethyl)-5-fluorophenyl]prop-2-enoic acid

3-[2-(azepan-1-ylmethyl)-5-fluorophenyl]prop-2-enoic acid (PubChem CID 76909181) has the molecular formula C16H20FNO2 and a molecular weight of 277.34 g/mol. Its IUPAC name is 3-[2-(azepan-1-ylmethyl)-5-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(azepan-1-ylmethyl)-5-fluorophenyl]prop-2-enoic acid
PubChem CID76909181
Molecular FormulaC16H20FNO2
Molecular Weight277.34 g/mol
Exact Mass277.15
IUPAC Name3-[2-(azepan-1-ylmethyl)-5-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(F)ccc1CN1CCCCCC1
InChIInChI=1S/C16H20FNO2/c17-15-7-5-14(13(11-15)6-8-16(19)20)12-18-9-3-1-2-4-10-18/h5-8,11H,1-4,9-10,12H2,(H,19,20)
InChIKeyONHAFBYRNOOWKH-UHFFFAOYSA-N
XLogP3.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[5-fluoro-2-(morpholin-4-ylmethyl)phenyl]prop-2-enoic acid
CID 109375365
3-[5-fluoro-2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 76909432
(E)-3-[5-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 114799693
(E)-3-[2-fluoro-5-(piperidin-1-ylmethyl)phenyl]prop-2-enoic acid
CID 109375403
3-[2-[(2-ethylmorpholin-4-yl)methyl]-5-fluorophenyl]prop-2-enoic acid
CID 76908648
3-[5-fluoro-2-[(3-oxomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid
CID 79468265
(E)-3-[2-[(4-chloropyrazol-1-yl)methyl]-5-fluorophenyl]prop-2-enoic acid
CID 109375516
3-[5-fluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid
CID 76990361
3-[5-fluoro-2-[(3-methylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid
CID 77037676
bis((Z)-but-2-enedioic acid);1-[[4-methoxy-2-(piperidin-1-ylmethyl)phenyl]methyl]piperidine
CID 86737178
[2-(azepan-1-ylmethyl)-5-fluorophenyl]boronic acid
CID 54970471
1-[(2-bromo-4-fluorophenyl)methyl]azepane
CID 60711853

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-1-ylmethyl)-5-fluorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-(azepan-1-ylmethyl)-5-fluorophenyl]prop-2-enoic acid (CID 76909181) is 3-[2-(azepan-1-ylmethyl)-5-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(azepan-1-ylmethyl)-5-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(azepan-1-ylmethyl)-5-fluorophenyl]prop-2-enoic acid is O=C(O)C=Cc1cc(F)ccc1CN1CCCCCC1.
What is the InChIKey of 3-[2-(azepan-1-ylmethyl)-5-fluorophenyl]prop-2-enoic acid?
The InChIKey is ONHAFBYRNOOWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO2/c17-15-7-5-14(13(11-15)6-8-16(19)20)12-18-9-3-1-2-4-10-18/h5-8,11H,1-4,9-10,12H2,(H,19,20).
What are the key properties of 3-[2-(azepan-1-ylmethyl)-5-fluorophenyl]prop-2-enoic acid?
3-[2-(azepan-1-ylmethyl)-5-fluorophenyl]prop-2-enoic acid has a molecular weight of 277.34 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azepan-1-ylmethyl)-5-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 76909181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).