2-[(2-chloro-6-fluorophenyl)methyl]-2-methylazepane

C14H19ClFN — CID 79118175

IUPAC2-[(2-chloro-6-fluorophenyl)methyl]-2-methylazepane
SMILESCC1(Cc2c(F)cccc2Cl)CCCCCN1
InChIInChI=1S/C14H19ClFN/c1-14(8-3-2-4-9-17-14)10-11-12(15)6-5-7-13(11)16/h5-7,17H,2-4,8-10H2,1H3
InChIKeyQPDBQVICPKILTD-UHFFFAOYSA-N
MW255.76 g/mol
LogP3.94
Rot. Bonds2

About 2-[(2-chloro-6-fluorophenyl)methyl]-2-methylazepane

2-[(2-chloro-6-fluorophenyl)methyl]-2-methylazepane (PubChem CID 79118175) has the molecular formula C14H19ClFN and a molecular weight of 255.76 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methyl]-2-methylazepane.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methyl]-2-methylazepane
PubChem CID79118175
Molecular FormulaC14H19ClFN
Molecular Weight255.76 g/mol
Exact Mass255.12
IUPAC Name2-[(2-chloro-6-fluorophenyl)methyl]-2-methylazepane
SMILESCC1(Cc2c(F)cccc2Cl)CCCCCN1
InChIInChI=1S/C14H19ClFN/c1-14(8-3-2-4-9-17-14)10-11-12(15)6-5-7-13(11)16/h5-7,17H,2-4,8-10H2,1H3
InChIKeyQPDBQVICPKILTD-UHFFFAOYSA-N
XLogP3.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.76
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(2-chlorophenyl)methyl]-2-methylazepane
CID 79119375
2-[(3-chloro-2-fluorophenyl)methyl]-2-methylpyrrolidine
CID 114489584
2-[(2,3-difluorophenyl)methyl]-2-methylpyrrolidine
CID 66466439
2-[(2-chloro-6-fluorophenyl)methyl]-2-ethylpyrrolidine
CID 66468283
[1-[(2-chloro-6-fluorophenyl)methyl]cyclopentyl]methanol
CID 66026117
4-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-ol
CID 62786575
1-[(2-chloro-6-fluorophenyl)methyl]cyclopentane-1-carbonitrile
CID 65377639
1-[(2-chloro-6-fluorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine
CID 115999473
2-[(2,6-difluorophenyl)methyl]-2-propylazepane
CID 114932369
4-[(2-chloro-6-fluorophenyl)methyl]-4-fluoroazepane
CID 103983949
[1-[(2-chloro-6-fluorophenyl)methyl]cyclobutyl]methanol
CID 66024328
(2S)-2-[(4-fluorophenyl)methyl]-2-methylpyrrolidine
CID 124511306

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-2-methylazepane?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-2-methylazepane (CID 79118175) is 2-[(2-chloro-6-fluorophenyl)methyl]-2-methylazepane.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methyl]-2-methylazepane?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methyl]-2-methylazepane is CC1(Cc2c(F)cccc2Cl)CCCCCN1.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methyl]-2-methylazepane?
The InChIKey is QPDBQVICPKILTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFN/c1-14(8-3-2-4-9-17-14)10-11-12(15)6-5-7-13(11)16/h5-7,17H,2-4,8-10H2,1H3.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methyl]-2-methylazepane?
2-[(2-chloro-6-fluorophenyl)methyl]-2-methylazepane has a molecular weight of 255.76 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methyl]-2-methylazepane is sourced from PubChem (CID 79118175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).