(2E)-5-methyl-3-(trifluoromethyl)hexa-2,5-dien-1-amine

C8H12F3N — CID 163641398

IUPAC(2E)-5-methyl-3-(trifluoromethyl)hexa-2,5-dien-1-amine
SMILESC=C(C)C/C(=C\CN)C(F)(F)F
InChIInChI=1S/C8H12F3N/c1-6(2)5-7(3-4-12)8(9,10)11/h3H,1,4-5,12H2,2H3/b7-3+
InChIKeyIEOIPKCMEQYMTM-XVNBXDOJSA-N
MW179.18 g/mol
LogP2.40
Rot. Bonds3

About (2E)-5-methyl-3-(trifluoromethyl)hexa-2,5-dien-1-amine

(2E)-5-methyl-3-(trifluoromethyl)hexa-2,5-dien-1-amine (PubChem CID 163641398) has the molecular formula C8H12F3N and a molecular weight of 179.18 g/mol. Its IUPAC name is (2E)-5-methyl-3-(trifluoromethyl)hexa-2,5-dien-1-amine.

Molecular Properties

Compound Name(2E)-5-methyl-3-(trifluoromethyl)hexa-2,5-dien-1-amine
PubChem CID163641398
Molecular FormulaC8H12F3N
Molecular Weight179.18 g/mol
Exact Mass179.09
IUPAC Name(2E)-5-methyl-3-(trifluoromethyl)hexa-2,5-dien-1-amine
SMILESC=C(C)C/C(=C\CN)C(F)(F)F
InChIInChI=1S/C8H12F3N/c1-6(2)5-7(3-4-12)8(9,10)11/h3H,1,4-5,12H2,2H3/b7-3+
InChIKeyIEOIPKCMEQYMTM-XVNBXDOJSA-N
XLogP2.40
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 52.40
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 (2E)-5-methyl-3-(trifluoromethyl)hexa-2,5-dien-1-amine?
The IUPAC name of (2E)-5-methyl-3-(trifluoromethyl)hexa-2,5-dien-1-amine (CID 163641398) is (2E)-5-methyl-3-(trifluoromethyl)hexa-2,5-dien-1-amine.
What is the SMILES notation for (2E)-5-methyl-3-(trifluoromethyl)hexa-2,5-dien-1-amine?
The canonical SMILES for (2E)-5-methyl-3-(trifluoromethyl)hexa-2,5-dien-1-amine is C=C(C)C/C(=C\CN)C(F)(F)F.
What is the InChIKey of (2E)-5-methyl-3-(trifluoromethyl)hexa-2,5-dien-1-amine?
The InChIKey is IEOIPKCMEQYMTM-XVNBXDOJSA-N. The full InChI is InChI=1S/C8H12F3N/c1-6(2)5-7(3-4-12)8(9,10)11/h3H,1,4-5,12H2,2H3/b7-3+.
What are the key properties of (2E)-5-methyl-3-(trifluoromethyl)hexa-2,5-dien-1-amine?
(2E)-5-methyl-3-(trifluoromethyl)hexa-2,5-dien-1-amine has a molecular weight of 179.18 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-methyl-3-(trifluoromethyl)hexa-2,5-dien-1-amine is sourced from PubChem (CID 163641398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).