1,2-difluoro-N-(3-methylpentyl)hexan-1-amine

C12H25F2N — CID 22348799

IUPAC1,2-difluoro-N-(3-methylpentyl)hexan-1-amine
SMILESCCCCC(F)C(F)NCCC(C)CC
InChIInChI=1S/C12H25F2N/c1-4-6-7-11(13)12(14)15-9-8-10(3)5-2/h10-12,15H,4-9H2,1-3H3
InChIKeyWBAPZLCZXDEDPP-UHFFFAOYSA-N
MW221.33 g/mol
LogP3.84
Rot. Bonds9

About 1,2-difluoro-N-(3-methylpentyl)hexan-1-amine

1,2-difluoro-N-(3-methylpentyl)hexan-1-amine (PubChem CID 22348799) has the molecular formula C12H25F2N and a molecular weight of 221.33 g/mol. Its IUPAC name is 1,2-difluoro-N-(3-methylpentyl)hexan-1-amine.

Molecular Properties

Compound Name1,2-difluoro-N-(3-methylpentyl)hexan-1-amine
PubChem CID22348799
Molecular FormulaC12H25F2N
Molecular Weight221.33 g/mol
Exact Mass221.20
IUPAC Name1,2-difluoro-N-(3-methylpentyl)hexan-1-amine
SMILESCCCCC(F)C(F)NCCC(C)CC
InChIInChI=1S/C12H25F2N/c1-4-6-7-11(13)12(14)15-9-8-10(3)5-2/h10-12,15H,4-9H2,1-3H3
InChIKeyWBAPZLCZXDEDPP-UHFFFAOYSA-N
XLogP3.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-N-(3-methylpentyl)hexan-1-amine?
The IUPAC name of 1,2-difluoro-N-(3-methylpentyl)hexan-1-amine (CID 22348799) is 1,2-difluoro-N-(3-methylpentyl)hexan-1-amine.
What is the SMILES notation for 1,2-difluoro-N-(3-methylpentyl)hexan-1-amine?
The canonical SMILES for 1,2-difluoro-N-(3-methylpentyl)hexan-1-amine is CCCCC(F)C(F)NCCC(C)CC.
What is the InChIKey of 1,2-difluoro-N-(3-methylpentyl)hexan-1-amine?
The InChIKey is WBAPZLCZXDEDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25F2N/c1-4-6-7-11(13)12(14)15-9-8-10(3)5-2/h10-12,15H,4-9H2,1-3H3.
What are the key properties of 1,2-difluoro-N-(3-methylpentyl)hexan-1-amine?
1,2-difluoro-N-(3-methylpentyl)hexan-1-amine has a molecular weight of 221.33 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-N-(3-methylpentyl)hexan-1-amine is sourced from PubChem (CID 22348799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).