(3S,4R)-3-ethenyl-2-fluoro-N,4,5-trimethylhexan-1-amine

C11H22FN — CID 174091403

IUPAC(3S,4R)-3-ethenyl-2-fluoro-N,4,5-trimethylhexan-1-amine
SMILESC=C[C@H](C(F)CNC)[C@H](C)C(C)C
InChIInChI=1S/C11H22FN/c1-6-10(9(4)8(2)3)11(12)7-13-5/h6,8-11,13H,1,7H2,2-5H3/t9-,10+,11?/m1/s1
InChIKeyOKLQDJBDVNUDOH-JKIOLJMWSA-N
MW187.30 g/mol
LogP2.64
Rot. Bonds6

About (3S,4R)-3-ethenyl-2-fluoro-N,4,5-trimethylhexan-1-amine

(3S,4R)-3-ethenyl-2-fluoro-N,4,5-trimethylhexan-1-amine (PubChem CID 174091403) has the molecular formula C11H22FN and a molecular weight of 187.30 g/mol. Its IUPAC name is (3S,4R)-3-ethenyl-2-fluoro-N,4,5-trimethylhexan-1-amine.

Molecular Properties

Compound Name(3S,4R)-3-ethenyl-2-fluoro-N,4,5-trimethylhexan-1-amine
PubChem CID174091403
Molecular FormulaC11H22FN
Molecular Weight187.30 g/mol
Exact Mass187.17
IUPAC Name(3S,4R)-3-ethenyl-2-fluoro-N,4,5-trimethylhexan-1-amine
SMILESC=C[C@H](C(F)CNC)[C@H](C)C(C)C
InChIInChI=1S/C11H22FN/c1-6-10(9(4)8(2)3)11(12)7-13-5/h6,8-11,13H,1,7H2,2-5H3/t9-,10+,11?/m1/s1
InChIKeyOKLQDJBDVNUDOH-JKIOLJMWSA-N
XLogP2.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.30
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-ethenyl-2-fluoro-N,4,5-trimethylhexan-1-amine?
The IUPAC name of (3S,4R)-3-ethenyl-2-fluoro-N,4,5-trimethylhexan-1-amine (CID 174091403) is (3S,4R)-3-ethenyl-2-fluoro-N,4,5-trimethylhexan-1-amine.
What is the SMILES notation for (3S,4R)-3-ethenyl-2-fluoro-N,4,5-trimethylhexan-1-amine?
The canonical SMILES for (3S,4R)-3-ethenyl-2-fluoro-N,4,5-trimethylhexan-1-amine is C=C[C@H](C(F)CNC)[C@H](C)C(C)C.
What is the InChIKey of (3S,4R)-3-ethenyl-2-fluoro-N,4,5-trimethylhexan-1-amine?
The InChIKey is OKLQDJBDVNUDOH-JKIOLJMWSA-N. The full InChI is InChI=1S/C11H22FN/c1-6-10(9(4)8(2)3)11(12)7-13-5/h6,8-11,13H,1,7H2,2-5H3/t9-,10+,11?/m1/s1.
What are the key properties of (3S,4R)-3-ethenyl-2-fluoro-N,4,5-trimethylhexan-1-amine?
(3S,4R)-3-ethenyl-2-fluoro-N,4,5-trimethylhexan-1-amine has a molecular weight of 187.30 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-ethenyl-2-fluoro-N,4,5-trimethylhexan-1-amine is sourced from PubChem (CID 174091403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).