4-[(2-chlorophenyl)-fluoromethyl]azepane

C13H17ClFN — CID 84728201

IUPAC4-[(2-chlorophenyl)-fluoromethyl]azepane
SMILESFC(c1ccccc1Cl)C1CCCNCC1
InChIInChI=1S/C13H17ClFN/c14-12-6-2-1-5-11(12)13(15)10-4-3-8-16-9-7-10/h1-2,5-6,10,13,16H,3-4,7-9H2
InChIKeyGAXIHHGFDQTUFH-UHFFFAOYSA-N
MW241.74 g/mol
LogP3.74
Rot. Bonds2

About 4-[(2-chlorophenyl)-fluoromethyl]azepane

4-[(2-chlorophenyl)-fluoromethyl]azepane (PubChem CID 84728201) has the molecular formula C13H17ClFN and a molecular weight of 241.74 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)-fluoromethyl]azepane.

Molecular Properties

Compound Name4-[(2-chlorophenyl)-fluoromethyl]azepane
PubChem CID84728201
Molecular FormulaC13H17ClFN
Molecular Weight241.74 g/mol
Exact Mass241.10
IUPAC Name4-[(2-chlorophenyl)-fluoromethyl]azepane
SMILESFC(c1ccccc1Cl)C1CCCNCC1
InChIInChI=1S/C13H17ClFN/c14-12-6-2-1-5-11(12)13(15)10-4-3-8-16-9-7-10/h1-2,5-6,10,13,16H,3-4,7-9H2
InChIKeyGAXIHHGFDQTUFH-UHFFFAOYSA-N
XLogP3.74
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 ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-[fluoro(phenyl)methyl]azepane
CID 84722518
2-(2-chlorophenyl)-2-piperidin-4-ylacetaldehyde
CID 105499900
3-[(2,5-dichlorophenyl)-fluoromethyl]piperidine
CID 112565315
4-[1-(5-chloronaphthalen-1-yl)ethyl]azonane
CID 143126857
4-[(S)-(2,4-difluorophenyl)-fluoromethyl]piperidine
CID 90039118
4-[(3,4-dichlorophenyl)-fluoromethyl]piperidine
CID 112563633
(R)-(3-chloro-2-fluorophenyl)-piperidin-4-ylmethanamine
CID 171314499
3-[fluoro-(2-propan-2-yloxyphenyl)methyl]piperidine
CID 112565466
4-[(4-bromo-3-chloro-2-fluorophenyl)-fluoromethyl]piperidine
CID 106763888
4-[(R)-(2,5-difluorophenyl)-fluoromethyl]piperidine;hydrochloride
CID 90039406
(R)-(2-chlorophenyl)-cyclopentylmethanol
CID 93462160
(R)-(2-chlorophenyl)-cyclopentylmethanamine
CID 91256846

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)-fluoromethyl]azepane?
The IUPAC name of 4-[(2-chlorophenyl)-fluoromethyl]azepane (CID 84728201) is 4-[(2-chlorophenyl)-fluoromethyl]azepane.
What is the SMILES notation for 4-[(2-chlorophenyl)-fluoromethyl]azepane?
The canonical SMILES for 4-[(2-chlorophenyl)-fluoromethyl]azepane is FC(c1ccccc1Cl)C1CCCNCC1.
What is the InChIKey of 4-[(2-chlorophenyl)-fluoromethyl]azepane?
The InChIKey is GAXIHHGFDQTUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFN/c14-12-6-2-1-5-11(12)13(15)10-4-3-8-16-9-7-10/h1-2,5-6,10,13,16H,3-4,7-9H2.
What are the key properties of 4-[(2-chlorophenyl)-fluoromethyl]azepane?
4-[(2-chlorophenyl)-fluoromethyl]azepane has a molecular weight of 241.74 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)-fluoromethyl]azepane is sourced from PubChem (CID 84728201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).