(2E)-2-ethenyl-5-methyl-N-(2,2,2-trifluoro-1-methoxyethyl)hexa-2,4-dien-1-amine

C12H18F3NO — CID 162564197

IUPAC(2E)-2-ethenyl-5-methyl-N-(2,2,2-trifluoro-1-methoxyethyl)hexa-2,4-dien-1-amine
SMILESC=C/C(=C\C=C(C)C)CNC(OC)C(F)(F)F
InChIInChI=1S/C12H18F3NO/c1-5-10(7-6-9(2)3)8-16-11(17-4)12(13,14)15/h5-7,11,16H,1,8H2,2-4H3/b10-7+
InChIKeySTULFUUQOPBBGJ-JXMROGBWSA-N
MW249.28 g/mol
LogP3.19
Rot. Bonds6

About (2E)-2-ethenyl-5-methyl-N-(2,2,2-trifluoro-1-methoxyethyl)hexa-2,4-dien-1-amine

(2E)-2-ethenyl-5-methyl-N-(2,2,2-trifluoro-1-methoxyethyl)hexa-2,4-dien-1-amine (PubChem CID 162564197) has the molecular formula C12H18F3NO and a molecular weight of 249.28 g/mol. Its IUPAC name is (2E)-2-ethenyl-5-methyl-N-(2,2,2-trifluoro-1-methoxyethyl)hexa-2,4-dien-1-amine.

Molecular Properties

Compound Name(2E)-2-ethenyl-5-methyl-N-(2,2,2-trifluoro-1-methoxyethyl)hexa-2,4-dien-1-amine
PubChem CID162564197
Molecular FormulaC12H18F3NO
Molecular Weight249.28 g/mol
Exact Mass249.13
IUPAC Name(2E)-2-ethenyl-5-methyl-N-(2,2,2-trifluoro-1-methoxyethyl)hexa-2,4-dien-1-amine
SMILESC=C/C(=C\C=C(C)C)CNC(OC)C(F)(F)F
InChIInChI=1S/C12H18F3NO/c1-5-10(7-6-9(2)3)8-16-11(17-4)12(13,14)15/h5-7,11,16H,1,8H2,2-4H3/b10-7+
InChIKeySTULFUUQOPBBGJ-JXMROGBWSA-N
XLogP3.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E)-N-(1,1-dimethoxypropan-2-yl)-2-ethenylpenta-2,4-dien-1-amine
CID 143978564
(4Z,7Z,8Z)-5-ethenyl-2,10-dimethyl-7-(2-methylpropylidene)undeca-2,4,8-triene
CID 142216572
N-[(2E)-2-ethenylpenta-2,4-dienyl]ethanethioamide
CID 143081819
(3E)-2-fluoro-3-methoxy-6-methylhepta-1,3,5-triene
CID 143367973
(E)-2-ethenyl-N-propan-2-ylbut-2-en-1-amine
CID 156896524
methyl 4-oxo-2-(trifluoromethyl)hex-5-enoate
CID 91926714
2-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanyl-N-methylacetamide
CID 142133162
(2E)-2-ethenyl-N-(1-phenylethyl)penta-2,4-dien-1-amine
CID 143927593
(1-acetyloxy-2,2,2-trifluoroethyl) prop-2-enoate
CID 19366626
[(2E)-2-ethenylpenta-2,4-dienyl] N-methylcarbamate
CID 142074520
N-[(2E)-2-ethenylpenta-2,4-dienyl]propanamide
CID 144680343
methyl 2,2-difluoro-3-prop-2-enoyloxypentanoate
CID 138566994

Frequently Asked Questions

What is the IUPAC name of (2E)-2-ethenyl-5-methyl-N-(2,2,2-trifluoro-1-methoxyethyl)hexa-2,4-dien-1-amine?
The IUPAC name of (2E)-2-ethenyl-5-methyl-N-(2,2,2-trifluoro-1-methoxyethyl)hexa-2,4-dien-1-amine (CID 162564197) is (2E)-2-ethenyl-5-methyl-N-(2,2,2-trifluoro-1-methoxyethyl)hexa-2,4-dien-1-amine.
What is the SMILES notation for (2E)-2-ethenyl-5-methyl-N-(2,2,2-trifluoro-1-methoxyethyl)hexa-2,4-dien-1-amine?
The canonical SMILES for (2E)-2-ethenyl-5-methyl-N-(2,2,2-trifluoro-1-methoxyethyl)hexa-2,4-dien-1-amine is C=C/C(=C\C=C(C)C)CNC(OC)C(F)(F)F.
What is the InChIKey of (2E)-2-ethenyl-5-methyl-N-(2,2,2-trifluoro-1-methoxyethyl)hexa-2,4-dien-1-amine?
The InChIKey is STULFUUQOPBBGJ-JXMROGBWSA-N. The full InChI is InChI=1S/C12H18F3NO/c1-5-10(7-6-9(2)3)8-16-11(17-4)12(13,14)15/h5-7,11,16H,1,8H2,2-4H3/b10-7+.
What are the key properties of (2E)-2-ethenyl-5-methyl-N-(2,2,2-trifluoro-1-methoxyethyl)hexa-2,4-dien-1-amine?
(2E)-2-ethenyl-5-methyl-N-(2,2,2-trifluoro-1-methoxyethyl)hexa-2,4-dien-1-amine has a molecular weight of 249.28 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-ethenyl-5-methyl-N-(2,2,2-trifluoro-1-methoxyethyl)hexa-2,4-dien-1-amine is sourced from PubChem (CID 162564197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).