2-[difluoro(phenyl)methyl]azepane

C13H17F2N — CID 105483060

IUPAC2-[difluoro(phenyl)methyl]azepane
SMILESFC(F)(c1ccccc1)C1CCCCCN1
InChIInChI=1S/C13H17F2N/c14-13(15,11-7-3-1-4-8-11)12-9-5-2-6-10-16-12/h1,3-4,7-8,12,16H,2,5-6,9-10H2
InChIKeyZHEPSBVXRKANIH-UHFFFAOYSA-N
MW225.28 g/mol
LogP3.31
Rot. Bonds2

About 2-[difluoro(phenyl)methyl]azepane

2-[difluoro(phenyl)methyl]azepane (PubChem CID 105483060) has the molecular formula C13H17F2N and a molecular weight of 225.28 g/mol. Its IUPAC name is 2-[difluoro(phenyl)methyl]azepane.

Molecular Properties

Compound Name2-[difluoro(phenyl)methyl]azepane
PubChem CID105483060
Molecular FormulaC13H17F2N
Molecular Weight225.28 g/mol
Exact Mass225.13
IUPAC Name2-[difluoro(phenyl)methyl]azepane
SMILESFC(F)(c1ccccc1)C1CCCCCN1
InChIInChI=1S/C13H17F2N/c14-13(15,11-7-3-1-4-8-11)12-9-5-2-6-10-16-12/h1,3-4,7-8,12,16H,2,5-6,9-10H2
InChIKeyZHEPSBVXRKANIH-UHFFFAOYSA-N
XLogP3.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.28
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[difluoro(phenyl)methyl]azetidine
CID 105440437
azepan-2-yl(diphenyl)methanamine
CID 69019093
2-[difluoro(1H-pyrrol-3-yl)methyl]piperidine
CID 116839188
cyclohexyl-phenyl-piperidin-2-ylmethanol
CID 23856895
cyclohexyl-phenyl-pyrrolidin-2-ylmethanol
CID 166041148
2-(2-fluoro-1-phenylpropan-2-yl)piperidine
CID 83853698
(2S)-2-(trifluoromethyl)azepane
CID 52810921
(1S)-1-phenyl-1-[(2R)-pyrrolidin-2-yl]ethanol
CID 13068815
alpha,alpha-Diphenyl-2-pyrrolidinemethanol borane
CID 19782534
(4-chlorophenyl)-phenyl-piperidin-2-ylmethanol
CID 3064310
2-[difluoro-(4-propan-2-yloxyphenyl)methyl]pyrrolidine
CID 116838978
2-[bis(4-cyclohexylphenyl)-phenylmethyl]pyrrolidine
CID 163995934

Frequently Asked Questions

What is the IUPAC name of 2-[difluoro(phenyl)methyl]azepane?
The IUPAC name of 2-[difluoro(phenyl)methyl]azepane (CID 105483060) is 2-[difluoro(phenyl)methyl]azepane.
What is the SMILES notation for 2-[difluoro(phenyl)methyl]azepane?
The canonical SMILES for 2-[difluoro(phenyl)methyl]azepane is FC(F)(c1ccccc1)C1CCCCCN1.
What is the InChIKey of 2-[difluoro(phenyl)methyl]azepane?
The InChIKey is ZHEPSBVXRKANIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N/c14-13(15,11-7-3-1-4-8-11)12-9-5-2-6-10-16-12/h1,3-4,7-8,12,16H,2,5-6,9-10H2.
What are the key properties of 2-[difluoro(phenyl)methyl]azepane?
2-[difluoro(phenyl)methyl]azepane has a molecular weight of 225.28 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro(phenyl)methyl]azepane is sourced from PubChem (CID 105483060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).