(4Z)-4-[(2-fluoro-3-methoxyphenyl)methylidene]azepane

C14H18FNO — CID 104795655

IUPAC(4Z)-4-[(2-fluoro-3-methoxyphenyl)methylidene]azepane
SMILESCOc1cccc(/C=C2/CCCNCC2)c1F
InChIInChI=1S/C14H18FNO/c1-17-13-6-2-5-12(14(13)15)10-11-4-3-8-16-9-7-11/h2,5-6,10,16H,3-4,7-9H2,1H3/b11-10-
InChIKeyZOPJXCSPWMEXOW-KHPPLWFESA-N
MW235.30 g/mol
LogP2.99
Rot. Bonds2

About (4Z)-4-[(2-fluoro-3-methoxyphenyl)methylidene]azepane

(4Z)-4-[(2-fluoro-3-methoxyphenyl)methylidene]azepane (PubChem CID 104795655) has the molecular formula C14H18FNO and a molecular weight of 235.30 g/mol. Its IUPAC name is (4Z)-4-[(2-fluoro-3-methoxyphenyl)methylidene]azepane.

Molecular Properties

Compound Name(4Z)-4-[(2-fluoro-3-methoxyphenyl)methylidene]azepane
PubChem CID104795655
Molecular FormulaC14H18FNO
Molecular Weight235.30 g/mol
Exact Mass235.14
IUPAC Name(4Z)-4-[(2-fluoro-3-methoxyphenyl)methylidene]azepane
SMILESCOc1cccc(/C=C2/CCCNCC2)c1F
InChIInChI=1S/C14H18FNO/c1-17-13-6-2-5-12(14(13)15)10-11-4-3-8-16-9-7-11/h2,5-6,10,16H,3-4,7-9H2,1H3/b11-10-
InChIKeyZOPJXCSPWMEXOW-KHPPLWFESA-N
XLogP2.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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(E)-4-(2-fluoro-3-methoxyphenyl)-N-methylbut-3-en-1-amine
CID 82811076
(3S)-3-(2,3-difluoro-4-methoxyphenyl)piperidine
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CID 171170213
1-[(1R)-2-fluoro-1-(2-fluoro-3-methoxyphenyl)ethyl]piperazine;hydrochloride
CID 171182531
4-fluoro-2-methoxy-5-(piperidin-4-ylidenemethyl)pyridine;hydrochloride
CID 138543462
1-[(1R)-1-(2-fluoro-3-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride
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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2-fluoro-3-methoxyphenyl)methylidene]azepane?
The IUPAC name of (4Z)-4-[(2-fluoro-3-methoxyphenyl)methylidene]azepane (CID 104795655) is (4Z)-4-[(2-fluoro-3-methoxyphenyl)methylidene]azepane.
What is the SMILES notation for (4Z)-4-[(2-fluoro-3-methoxyphenyl)methylidene]azepane?
The canonical SMILES for (4Z)-4-[(2-fluoro-3-methoxyphenyl)methylidene]azepane is COc1cccc(/C=C2/CCCNCC2)c1F.
What is the InChIKey of (4Z)-4-[(2-fluoro-3-methoxyphenyl)methylidene]azepane?
The InChIKey is ZOPJXCSPWMEXOW-KHPPLWFESA-N. The full InChI is InChI=1S/C14H18FNO/c1-17-13-6-2-5-12(14(13)15)10-11-4-3-8-16-9-7-11/h2,5-6,10,16H,3-4,7-9H2,1H3/b11-10-.
What are the key properties of (4Z)-4-[(2-fluoro-3-methoxyphenyl)methylidene]azepane?
(4Z)-4-[(2-fluoro-3-methoxyphenyl)methylidene]azepane has a molecular weight of 235.30 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2-fluoro-3-methoxyphenyl)methylidene]azepane is sourced from PubChem (CID 104795655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).