(5S)-5-(difluoromethyl)-2,5-dimethyloct-1-en-3-amine

C11H21F2N — CID 167281696

IUPAC(5S)-5-(difluoromethyl)-2,5-dimethyloct-1-en-3-amine
SMILESC=C(C)C(N)C[C@](C)(CCC)C(F)F
InChIInChI=1S/C11H21F2N/c1-5-6-11(4,10(12)13)7-9(14)8(2)3/h9-10H,2,5-7,14H2,1,3-4H3/t9?,11-/m0/s1
InChIKeyVQCVHKCNQKUXMR-UMJHXOGRSA-N
MW205.29 g/mol
LogP3.35
Rot. Bonds6

About (5S)-5-(difluoromethyl)-2,5-dimethyloct-1-en-3-amine

(5S)-5-(difluoromethyl)-2,5-dimethyloct-1-en-3-amine (PubChem CID 167281696) has the molecular formula C11H21F2N and a molecular weight of 205.29 g/mol. Its IUPAC name is (5S)-5-(difluoromethyl)-2,5-dimethyloct-1-en-3-amine.

Molecular Properties

Compound Name(5S)-5-(difluoromethyl)-2,5-dimethyloct-1-en-3-amine
PubChem CID167281696
Molecular FormulaC11H21F2N
Molecular Weight205.29 g/mol
Exact Mass205.16
IUPAC Name(5S)-5-(difluoromethyl)-2,5-dimethyloct-1-en-3-amine
SMILESC=C(C)C(N)C[C@](C)(CCC)C(F)F
InChIInChI=1S/C11H21F2N/c1-5-6-11(4,10(12)13)7-9(14)8(2)3/h9-10H,2,5-7,14H2,1,3-4H3/t9?,11-/m0/s1
InChIKeyVQCVHKCNQKUXMR-UMJHXOGRSA-N
XLogP3.35
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.29
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5S)-5-(difluoromethyl)-2,5-dimethyloct-1-en-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(difluoromethyl)-2,5-dimethyloct-1-en-3-amine?
The IUPAC name of (5S)-5-(difluoromethyl)-2,5-dimethyloct-1-en-3-amine (CID 167281696) is (5S)-5-(difluoromethyl)-2,5-dimethyloct-1-en-3-amine.
What is the SMILES notation for (5S)-5-(difluoromethyl)-2,5-dimethyloct-1-en-3-amine?
The canonical SMILES for (5S)-5-(difluoromethyl)-2,5-dimethyloct-1-en-3-amine is C=C(C)C(N)C[C@](C)(CCC)C(F)F.
What is the InChIKey of (5S)-5-(difluoromethyl)-2,5-dimethyloct-1-en-3-amine?
The InChIKey is VQCVHKCNQKUXMR-UMJHXOGRSA-N. The full InChI is InChI=1S/C11H21F2N/c1-5-6-11(4,10(12)13)7-9(14)8(2)3/h9-10H,2,5-7,14H2,1,3-4H3/t9?,11-/m0/s1.
What are the key properties of (5S)-5-(difluoromethyl)-2,5-dimethyloct-1-en-3-amine?
(5S)-5-(difluoromethyl)-2,5-dimethyloct-1-en-3-amine has a molecular weight of 205.29 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(difluoromethyl)-2,5-dimethyloct-1-en-3-amine is sourced from PubChem (CID 167281696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).