(4R)-4-(2,2-difluoroethyl)-1-pentan-2-ylazepan-4-amine

C13H26F2N2 — CID 170022719

IUPAC(4R)-4-(2,2-difluoroethyl)-1-pentan-2-ylazepan-4-amine
SMILESCCCC(C)N1CCC[C@](N)(CC(F)F)CC1
InChIInChI=1S/C13H26F2N2/c1-3-5-11(2)17-8-4-6-13(16,7-9-17)10-12(14)15/h11-12H,3-10,16H2,1-2H3/t11?,13-/m1/s1
InChIKeyDDLPAVZDGSYJPP-GLGOKHISSA-N
MW248.36 g/mol
LogP3.01
Rot. Bonds5

About (4R)-4-(2,2-difluoroethyl)-1-pentan-2-ylazepan-4-amine

(4R)-4-(2,2-difluoroethyl)-1-pentan-2-ylazepan-4-amine (PubChem CID 170022719) has the molecular formula C13H26F2N2 and a molecular weight of 248.36 g/mol. Its IUPAC name is (4R)-4-(2,2-difluoroethyl)-1-pentan-2-ylazepan-4-amine.

Molecular Properties

Compound Name(4R)-4-(2,2-difluoroethyl)-1-pentan-2-ylazepan-4-amine
PubChem CID170022719
Molecular FormulaC13H26F2N2
Molecular Weight248.36 g/mol
Exact Mass248.21
IUPAC Name(4R)-4-(2,2-difluoroethyl)-1-pentan-2-ylazepan-4-amine
SMILESCCCC(C)N1CCC[C@](N)(CC(F)F)CC1
InChIInChI=1S/C13H26F2N2/c1-3-5-11(2)17-8-4-6-13(16,7-9-17)10-12(14)15/h11-12H,3-10,16H2,1-2H3/t11?,13-/m1/s1
InChIKeyDDLPAVZDGSYJPP-GLGOKHISSA-N
XLogP3.01
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.36
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2,2-difluoroethyl)-1-pentan-2-ylazepan-4-amine?
The IUPAC name of (4R)-4-(2,2-difluoroethyl)-1-pentan-2-ylazepan-4-amine (CID 170022719) is (4R)-4-(2,2-difluoroethyl)-1-pentan-2-ylazepan-4-amine.
What is the SMILES notation for (4R)-4-(2,2-difluoroethyl)-1-pentan-2-ylazepan-4-amine?
The canonical SMILES for (4R)-4-(2,2-difluoroethyl)-1-pentan-2-ylazepan-4-amine is CCCC(C)N1CCC[C@](N)(CC(F)F)CC1.
What is the InChIKey of (4R)-4-(2,2-difluoroethyl)-1-pentan-2-ylazepan-4-amine?
The InChIKey is DDLPAVZDGSYJPP-GLGOKHISSA-N. The full InChI is InChI=1S/C13H26F2N2/c1-3-5-11(2)17-8-4-6-13(16,7-9-17)10-12(14)15/h11-12H,3-10,16H2,1-2H3/t11?,13-/m1/s1.
What are the key properties of (4R)-4-(2,2-difluoroethyl)-1-pentan-2-ylazepan-4-amine?
(4R)-4-(2,2-difluoroethyl)-1-pentan-2-ylazepan-4-amine has a molecular weight of 248.36 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2,2-difluoroethyl)-1-pentan-2-ylazepan-4-amine is sourced from PubChem (CID 170022719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).