2-[(2-chloro-3-fluorophenyl)methyl]azepane

C13H17ClFN — CID 112654464

IUPAC2-[(2-chloro-3-fluorophenyl)methyl]azepane
SMILESFc1cccc(CC2CCCCCN2)c1Cl
InChIInChI=1S/C13H17ClFN/c14-13-10(5-4-7-12(13)15)9-11-6-2-1-3-8-16-11/h4-5,7,11,16H,1-3,6,8-9H2
InChIKeyZGEBUWUBVKNVBI-UHFFFAOYSA-N
MW241.74 g/mol
LogP3.55
Rot. Bonds2

About 2-[(2-chloro-3-fluorophenyl)methyl]azepane

2-[(2-chloro-3-fluorophenyl)methyl]azepane (PubChem CID 112654464) has the molecular formula C13H17ClFN and a molecular weight of 241.74 g/mol. Its IUPAC name is 2-[(2-chloro-3-fluorophenyl)methyl]azepane.

Molecular Properties

Compound Name2-[(2-chloro-3-fluorophenyl)methyl]azepane
PubChem CID112654464
Molecular FormulaC13H17ClFN
Molecular Weight241.74 g/mol
Exact Mass241.10
IUPAC Name2-[(2-chloro-3-fluorophenyl)methyl]azepane
SMILESFc1cccc(CC2CCCCCN2)c1Cl
InChIInChI=1S/C13H17ClFN/c14-13-10(5-4-7-12(13)15)9-11-6-2-1-3-8-16-11/h4-5,7,11,16H,1-3,6,8-9H2
InChIKeyZGEBUWUBVKNVBI-UHFFFAOYSA-N
XLogP3.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.74
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(2-chloro-3-fluorophenyl)methyl]pyrrolidine
CID 112654463
2-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine
CID 114489582
2-[[2-(difluoromethyl)-3-fluorophenyl]methyl]piperidine
CID 117359790
2-[(2-chloro-3-methylphenyl)methyl]pyrrolidine
CID 117299743
2-fluoro-N,N-dimethyl-6-(pyrrolidin-2-ylmethyl)aniline
CID 117118269
N-[(2-chloro-3-fluorophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine
CID 106599665
2-[(3-chloro-2,4,5-trifluorophenyl)methyl]piperidine
CID 117118178
2-[(2-chloro-3-fluoro-4-methylphenyl)methyl]pyrrolidine
CID 117327912
2-(piperidin-2-ylmethyl)aniline
CID 84662844
2-[(2-cyclopropylphenyl)methyl]piperidine
CID 138039409
2-[(3-chlorophenyl)methyl]azepane
CID 5094056
3-[(2-chloro-3-fluorophenyl)methyl]pyrrolidine
CID 84783122

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-3-fluorophenyl)methyl]azepane?
The IUPAC name of 2-[(2-chloro-3-fluorophenyl)methyl]azepane (CID 112654464) is 2-[(2-chloro-3-fluorophenyl)methyl]azepane.
What is the SMILES notation for 2-[(2-chloro-3-fluorophenyl)methyl]azepane?
The canonical SMILES for 2-[(2-chloro-3-fluorophenyl)methyl]azepane is Fc1cccc(CC2CCCCCN2)c1Cl.
What is the InChIKey of 2-[(2-chloro-3-fluorophenyl)methyl]azepane?
The InChIKey is ZGEBUWUBVKNVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFN/c14-13-10(5-4-7-12(13)15)9-11-6-2-1-3-8-16-11/h4-5,7,11,16H,1-3,6,8-9H2.
What are the key properties of 2-[(2-chloro-3-fluorophenyl)methyl]azepane?
2-[(2-chloro-3-fluorophenyl)methyl]azepane has a molecular weight of 241.74 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-3-fluorophenyl)methyl]azepane is sourced from PubChem (CID 112654464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).