N-ethenyl-3-(2,2,2-trifluoroethyl)octan-1-amine

C12H22F3N — CID 164604588

IUPACN-ethenyl-3-(2,2,2-trifluoroethyl)octan-1-amine
SMILESC=CNCCC(CCCCC)CC(F)(F)F
InChIInChI=1S/C12H22F3N/c1-3-5-6-7-11(8-9-16-4-2)10-12(13,14)15/h4,11,16H,2-3,5-10H2,1H3
InChIKeyROXQYYWYLXUKSN-UHFFFAOYSA-N
MW237.31 g/mol
LogP4.26
Rot. Bonds9

About N-ethenyl-3-(2,2,2-trifluoroethyl)octan-1-amine

N-ethenyl-3-(2,2,2-trifluoroethyl)octan-1-amine (PubChem CID 164604588) has the molecular formula C12H22F3N and a molecular weight of 237.31 g/mol. Its IUPAC name is N-ethenyl-3-(2,2,2-trifluoroethyl)octan-1-amine.

Molecular Properties

Compound NameN-ethenyl-3-(2,2,2-trifluoroethyl)octan-1-amine
PubChem CID164604588
Molecular FormulaC12H22F3N
Molecular Weight237.31 g/mol
Exact Mass237.17
IUPAC NameN-ethenyl-3-(2,2,2-trifluoroethyl)octan-1-amine
SMILESC=CNCCC(CCCCC)CC(F)(F)F
InChIInChI=1S/C12H22F3N/c1-3-5-6-7-11(8-9-16-4-2)10-12(13,14)15/h4,11,16H,2-3,5-10H2,1H3
InChIKeyROXQYYWYLXUKSN-UHFFFAOYSA-N
XLogP4.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.31
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethenyl-3-(2,2,2-trifluoroethyl)octan-1-amine?
The IUPAC name of N-ethenyl-3-(2,2,2-trifluoroethyl)octan-1-amine (CID 164604588) is N-ethenyl-3-(2,2,2-trifluoroethyl)octan-1-amine.
What is the SMILES notation for N-ethenyl-3-(2,2,2-trifluoroethyl)octan-1-amine?
The canonical SMILES for N-ethenyl-3-(2,2,2-trifluoroethyl)octan-1-amine is C=CNCCC(CCCCC)CC(F)(F)F.
What is the InChIKey of N-ethenyl-3-(2,2,2-trifluoroethyl)octan-1-amine?
The InChIKey is ROXQYYWYLXUKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N/c1-3-5-6-7-11(8-9-16-4-2)10-12(13,14)15/h4,11,16H,2-3,5-10H2,1H3.
What are the key properties of N-ethenyl-3-(2,2,2-trifluoroethyl)octan-1-amine?
N-ethenyl-3-(2,2,2-trifluoroethyl)octan-1-amine has a molecular weight of 237.31 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethenyl-3-(2,2,2-trifluoroethyl)octan-1-amine is sourced from PubChem (CID 164604588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).