N-(2,2-difluoroethyl)azepan-4-amine

C8H16F2N2 — CID 84656479

IUPACN-(2,2-difluoroethyl)azepan-4-amine
SMILESFC(F)CNC1CCCNCC1
InChIInChI=1S/C8H16F2N2/c9-8(10)6-12-7-2-1-4-11-5-3-7/h7-8,11-12H,1-6H2
InChIKeyCCALTUMCQUWCHH-UHFFFAOYSA-N
MW178.23 g/mol
LogP0.98
Rot. Bonds3

About N-(2,2-difluoroethyl)azepan-4-amine

N-(2,2-difluoroethyl)azepan-4-amine (PubChem CID 84656479) has the molecular formula C8H16F2N2 and a molecular weight of 178.23 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)azepan-4-amine.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)azepan-4-amine
PubChem CID84656479
Molecular FormulaC8H16F2N2
Molecular Weight178.23 g/mol
Exact Mass178.13
IUPAC NameN-(2,2-difluoroethyl)azepan-4-amine
SMILESFC(F)CNC1CCCNCC1
InChIInChI=1S/C8H16F2N2/c9-8(10)6-12-7-2-1-4-11-5-3-7/h7-8,11-12H,1-6H2
InChIKeyCCALTUMCQUWCHH-UHFFFAOYSA-N
XLogP0.98
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)azepan-4-amine?
The IUPAC name of N-(2,2-difluoroethyl)azepan-4-amine (CID 84656479) is N-(2,2-difluoroethyl)azepan-4-amine.
What is the SMILES notation for N-(2,2-difluoroethyl)azepan-4-amine?
The canonical SMILES for N-(2,2-difluoroethyl)azepan-4-amine is FC(F)CNC1CCCNCC1.
What is the InChIKey of N-(2,2-difluoroethyl)azepan-4-amine?
The InChIKey is CCALTUMCQUWCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F2N2/c9-8(10)6-12-7-2-1-4-11-5-3-7/h7-8,11-12H,1-6H2.
What are the key properties of N-(2,2-difluoroethyl)azepan-4-amine?
N-(2,2-difluoroethyl)azepan-4-amine has a molecular weight of 178.23 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)azepan-4-amine is sourced from PubChem (CID 84656479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).