4-[(2-chloro-6-fluorophenyl)methyl]-4-fluoroazepane

C13H16ClF2N — CID 103983949

IUPAC4-[(2-chloro-6-fluorophenyl)methyl]-4-fluoroazepane
SMILESFc1cccc(Cl)c1CC1(F)CCCNCC1
InChIInChI=1S/C13H16ClF2N/c14-11-3-1-4-12(15)10(11)9-13(16)5-2-7-17-8-6-13/h1,3-4,17H,2,5-9H2
InChIKeyLABNTWBCPARHFR-UHFFFAOYSA-N
MW259.73 g/mol
LogP3.50
Rot. Bonds2

About 4-[(2-chloro-6-fluorophenyl)methyl]-4-fluoroazepane

4-[(2-chloro-6-fluorophenyl)methyl]-4-fluoroazepane (PubChem CID 103983949) has the molecular formula C13H16ClF2N and a molecular weight of 259.73 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methyl]-4-fluoroazepane.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methyl]-4-fluoroazepane
PubChem CID103983949
Molecular FormulaC13H16ClF2N
Molecular Weight259.73 g/mol
Exact Mass259.09
IUPAC Name4-[(2-chloro-6-fluorophenyl)methyl]-4-fluoroazepane
SMILESFc1cccc(Cl)c1CC1(F)CCCNCC1
InChIInChI=1S/C13H16ClF2N/c14-11-3-1-4-12(15)10(11)9-13(16)5-2-7-17-8-6-13/h1,3-4,17H,2,5-9H2
InChIKeyLABNTWBCPARHFR-UHFFFAOYSA-N
XLogP3.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.73
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-[(2,6-dichlorophenyl)methyl]-4-fluoroazepane
CID 103984000
4-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-ol
CID 62786575
4-[(2-chloro-6-fluorophenyl)methyl]-4-fluorocyclohexan-1-amine
CID 112562293
3-[(2-chloro-6-fluorophenyl)methyl]-3-fluoro-8-azabicyclo[3.2.1]octane
CID 112564497
2-[(2-chloro-6-fluorophenyl)methyl]-2-ethylpyrrolidine
CID 66468283
1-[(2-chloro-6-fluorophenyl)methyl]-1,5-diazocane
CID 95049087
[1-[(2-chloro-6-fluorophenyl)methyl]cyclopentyl]methanol
CID 66026117
[1-[(2-chloro-6-fluorophenyl)methyl]cyclobutyl]methanol
CID 66024328
4-fluoro-4-(naphthalen-1-ylmethyl)azepane
CID 103984040
2-[(2-chloro-6-fluorophenyl)methyl]-2-methylazepane
CID 79118175
4-[(2-chloro-4-methylphenyl)methyl]-4-fluoroazepane
CID 106871135
4-[(2,3-difluorophenyl)methyl]azepan-4-ol
CID 103982867

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-4-fluoroazepane?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-4-fluoroazepane (CID 103983949) is 4-[(2-chloro-6-fluorophenyl)methyl]-4-fluoroazepane.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methyl]-4-fluoroazepane?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methyl]-4-fluoroazepane is Fc1cccc(Cl)c1CC1(F)CCCNCC1.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methyl]-4-fluoroazepane?
The InChIKey is LABNTWBCPARHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2N/c14-11-3-1-4-12(15)10(11)9-13(16)5-2-7-17-8-6-13/h1,3-4,17H,2,5-9H2.
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methyl]-4-fluoroazepane?
4-[(2-chloro-6-fluorophenyl)methyl]-4-fluoroazepane has a molecular weight of 259.73 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorophenyl)methyl]-4-fluoroazepane is sourced from PubChem (CID 103983949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).