4-(2,2-difluorobutyl)azepane

C10H19F2N — CID 105445203

IUPAC4-(2,2-difluorobutyl)azepane
SMILESCCC(F)(F)CC1CCCNCC1
InChIInChI=1S/C10H19F2N/c1-2-10(11,12)8-9-4-3-6-13-7-5-9/h9,13H,2-8H2,1H3
InChIKeyKMMJZGFTSKSEQQ-UHFFFAOYSA-N
MW191.26 g/mol
LogP2.81
Rot. Bonds3

About 4-(2,2-difluorobutyl)azepane

4-(2,2-difluorobutyl)azepane (PubChem CID 105445203) has the molecular formula C10H19F2N and a molecular weight of 191.26 g/mol. Its IUPAC name is 4-(2,2-difluorobutyl)azepane.

Molecular Properties

Compound Name4-(2,2-difluorobutyl)azepane
PubChem CID105445203
Molecular FormulaC10H19F2N
Molecular Weight191.26 g/mol
Exact Mass191.15
IUPAC Name4-(2,2-difluorobutyl)azepane
SMILESCCC(F)(F)CC1CCCNCC1
InChIInChI=1S/C10H19F2N/c1-2-10(11,12)8-9-4-3-6-13-7-5-9/h9,13H,2-8H2,1H3
InChIKeyKMMJZGFTSKSEQQ-UHFFFAOYSA-N
XLogP2.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.26
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-(2,2-difluoro-4-methylpentyl)azepane
CID 105474641
N,2-dimethyl-1-piperidin-4-ylpropan-2-amine
CID 84653930
2-[(4R)-azepan-4-yl]ethanol
CID 98601299
3-[(4R)-azepan-4-yl]-1,1,1-trifluoropropan-2-one
CID 58465003
3-(2-fluoro-2-methylbutyl)pyrrolidine
CID 105431306
4-(2,2,3,3-tetrafluoropropyl)piperidine
CID 130870167
N-(azepan-4-ylmethyl)-2,2-difluoro-N-methylethanamine
CID 84674392
4-(3,3-difluoropropoxymethyl)azepane
CID 84675203
4-(3-fluoro-3-methylbutyl)piperidine
CID 83816497
4-pentylazecane
CID 166829392
ethane;4-propylpiperidine
CID 142071399
4-(methylsulfonylmethyl)azepane
CID 170910432

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluorobutyl)azepane?
The IUPAC name of 4-(2,2-difluorobutyl)azepane (CID 105445203) is 4-(2,2-difluorobutyl)azepane.
What is the SMILES notation for 4-(2,2-difluorobutyl)azepane?
The canonical SMILES for 4-(2,2-difluorobutyl)azepane is CCC(F)(F)CC1CCCNCC1.
What is the InChIKey of 4-(2,2-difluorobutyl)azepane?
The InChIKey is KMMJZGFTSKSEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F2N/c1-2-10(11,12)8-9-4-3-6-13-7-5-9/h9,13H,2-8H2,1H3.
What are the key properties of 4-(2,2-difluorobutyl)azepane?
4-(2,2-difluorobutyl)azepane has a molecular weight of 191.26 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluorobutyl)azepane is sourced from PubChem (CID 105445203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).