4-(2-fluoro-3-methylphenoxy)azepane

C13H18FNO — CID 107661448

IUPAC4-(2-fluoro-3-methylphenoxy)azepane
SMILESCc1cccc(OC2CCCNCC2)c1F
InChIInChI=1S/C13H18FNO/c1-10-4-2-6-12(13(10)14)16-11-5-3-8-15-9-7-11/h2,4,6,11,15H,3,5,7-9H2,1H3
InChIKeyBSHXZILQSSNTHB-UHFFFAOYSA-N
MW223.29 g/mol
LogP2.66
Rot. Bonds2

About 4-(2-fluoro-3-methylphenoxy)azepane

4-(2-fluoro-3-methylphenoxy)azepane (PubChem CID 107661448) has the molecular formula C13H18FNO and a molecular weight of 223.29 g/mol. Its IUPAC name is 4-(2-fluoro-3-methylphenoxy)azepane.

Molecular Properties

Compound Name4-(2-fluoro-3-methylphenoxy)azepane
PubChem CID107661448
Molecular FormulaC13H18FNO
Molecular Weight223.29 g/mol
Exact Mass223.14
IUPAC Name4-(2-fluoro-3-methylphenoxy)azepane
SMILESCc1cccc(OC2CCCNCC2)c1F
InChIInChI=1S/C13H18FNO/c1-10-4-2-6-12(13(10)14)16-11-5-3-8-15-9-7-11/h2,4,6,11,15H,3,5,7-9H2,1H3
InChIKeyBSHXZILQSSNTHB-UHFFFAOYSA-N
XLogP2.66
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-cyclopentyloxy-2-fluoro-3-methylbenzene
CID 103942608
1-cyclohexyloxy-2-fluoro-3-methylbenzene
CID 70930096
4-(2,3-dimethylphenoxy)piperidine
CID 24694567
4-(2,5-difluorophenoxy)azepane
CID 63905212
4-(5-bromo-2-methylphenoxy)azepane
CID 107286395
4-(2-fluoro-3-methylphenoxy)-2,6-dimethylpiperidine
CID 114272156
(3S)-3-(2,3-difluorophenoxy)pyrrolidine
CID 94987117
4-(2-chloro-3-fluorophenoxy)piperidine
CID 154662449
4-[2-(1,1-difluoroethyl)phenoxy]piperidine
CID 115044136
1-cyclobutyloxy-4-cyclopropyloxy-2-fluoro-3-methylbenzene
CID 158177850
4-(2,6-difluorophenoxy)piperidine;hydrochloride
CID 170912049
4-(3,4-difluorophenoxy)azepane
CID 63904830

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-3-methylphenoxy)azepane?
The IUPAC name of 4-(2-fluoro-3-methylphenoxy)azepane (CID 107661448) is 4-(2-fluoro-3-methylphenoxy)azepane.
What is the SMILES notation for 4-(2-fluoro-3-methylphenoxy)azepane?
The canonical SMILES for 4-(2-fluoro-3-methylphenoxy)azepane is Cc1cccc(OC2CCCNCC2)c1F.
What is the InChIKey of 4-(2-fluoro-3-methylphenoxy)azepane?
The InChIKey is BSHXZILQSSNTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO/c1-10-4-2-6-12(13(10)14)16-11-5-3-8-15-9-7-11/h2,4,6,11,15H,3,5,7-9H2,1H3.
What are the key properties of 4-(2-fluoro-3-methylphenoxy)azepane?
4-(2-fluoro-3-methylphenoxy)azepane has a molecular weight of 223.29 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-3-methylphenoxy)azepane is sourced from PubChem (CID 107661448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).