4-fluoro-4-[(3-methoxyphenyl)methyl]azepane

C14H20FNO — CID 113361771

IUPAC4-fluoro-4-[(3-methoxyphenyl)methyl]azepane
SMILESCOc1cccc(CC2(F)CCCNCC2)c1
InChIInChI=1S/C14H20FNO/c1-17-13-5-2-4-12(10-13)11-14(15)6-3-8-16-9-7-14/h2,4-5,10,16H,3,6-9,11H2,1H3
InChIKeyUFLGGUJGQHESGE-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.72
Rot. Bonds3

About 4-fluoro-4-[(3-methoxyphenyl)methyl]azepane

4-fluoro-4-[(3-methoxyphenyl)methyl]azepane (PubChem CID 113361771) has the molecular formula C14H20FNO and a molecular weight of 237.32 g/mol. Its IUPAC name is 4-fluoro-4-[(3-methoxyphenyl)methyl]azepane.

Molecular Properties

Compound Name4-fluoro-4-[(3-methoxyphenyl)methyl]azepane
PubChem CID113361771
Molecular FormulaC14H20FNO
Molecular Weight237.32 g/mol
Exact Mass237.15
IUPAC Name4-fluoro-4-[(3-methoxyphenyl)methyl]azepane
SMILESCOc1cccc(CC2(F)CCCNCC2)c1
InChIInChI=1S/C14H20FNO/c1-17-13-5-2-4-12(10-13)11-14(15)6-3-8-16-9-7-14/h2,4-5,10,16H,3,6-9,11H2,1H3
InChIKeyUFLGGUJGQHESGE-UHFFFAOYSA-N
XLogP2.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-4-[(3-methoxyphenyl)methyl]piperidine
CID 83823063
1-[(1-fluorocyclobutyl)methyl]-3-methoxybenzene
CID 84720329
4-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoroazepane
CID 103983926
3-[(3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 63140807
1-[(3-methoxyphenyl)methyl]cyclopropan-1-ol
CID 62669869
4-[(2,6-dichlorophenyl)methyl]-4-fluoroazepane
CID 103984000
(3R)-3-fluoro-3-(3-methoxyphenyl)pyrrolidine
CID 124547155
1-[[1-(chloromethyl)cyclopentyl]methyl]-3-methoxybenzene
CID 66034461
4-methoxy-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 119678226
4-fluoro-4-(naphthalen-1-ylmethyl)azepane
CID 103984040
[1-[(3-methoxyphenyl)methyl]cyclooctyl]methanamine
CID 80603141
1-[(3-methoxyphenyl)methyl]-N-methylcyclohexan-1-amine
CID 82129111

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-[(3-methoxyphenyl)methyl]azepane?
The IUPAC name of 4-fluoro-4-[(3-methoxyphenyl)methyl]azepane (CID 113361771) is 4-fluoro-4-[(3-methoxyphenyl)methyl]azepane.
What is the SMILES notation for 4-fluoro-4-[(3-methoxyphenyl)methyl]azepane?
The canonical SMILES for 4-fluoro-4-[(3-methoxyphenyl)methyl]azepane is COc1cccc(CC2(F)CCCNCC2)c1.
What is the InChIKey of 4-fluoro-4-[(3-methoxyphenyl)methyl]azepane?
The InChIKey is UFLGGUJGQHESGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO/c1-17-13-5-2-4-12(10-13)11-14(15)6-3-8-16-9-7-14/h2,4-5,10,16H,3,6-9,11H2,1H3.
What are the key properties of 4-fluoro-4-[(3-methoxyphenyl)methyl]azepane?
4-fluoro-4-[(3-methoxyphenyl)methyl]azepane has a molecular weight of 237.32 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-[(3-methoxyphenyl)methyl]azepane is sourced from PubChem (CID 113361771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).