[4-[(E)-hept-3-enyl]-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanamine

C15H22F3N — CID 131981650

IUPAC[4-[(E)-hept-3-enyl]-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanamine
SMILESCCC/C=C/CCC1CC=C(CN)C=C1C(F)(F)F
InChIInChI=1S/C15H22F3N/c1-2-3-4-5-6-7-13-9-8-12(11-19)10-14(13)15(16,17)18/h4-5,8,10,13H,2-3,6-7,9,11,19H2,1H3/b5-4+
InChIKeyJDPYTKTXYNNKTR-SNAWJCMRSA-N
MW273.34 g/mol
LogP4.52
Rot. Bonds6

About [4-[(E)-hept-3-enyl]-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanamine

[4-[(E)-hept-3-enyl]-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanamine (PubChem CID 131981650) has the molecular formula C15H22F3N and a molecular weight of 273.34 g/mol. Its IUPAC name is [4-[(E)-hept-3-enyl]-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanamine.

Molecular Properties

Compound Name[4-[(E)-hept-3-enyl]-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanamine
PubChem CID131981650
Molecular FormulaC15H22F3N
Molecular Weight273.34 g/mol
Exact Mass273.17
IUPAC Name[4-[(E)-hept-3-enyl]-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanamine
SMILESCCC/C=C/CCC1CC=C(CN)C=C1C(F)(F)F
InChIInChI=1S/C15H22F3N/c1-2-3-4-5-6-7-13-9-8-12(11-19)10-14(13)15(16,17)18/h4-5,8,10,13H,2-3,6-7,9,11,19H2,1H3/b5-4+
InChIKeyJDPYTKTXYNNKTR-SNAWJCMRSA-N
XLogP4.52
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[4-(Trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanamine
CID 89074114
[2-Methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanamine
CID 89671974
(5-Fluoro-3-methylcyclohepta-1,6-dien-1-yl)methanamine
CID 91099450
2-Ethenyl-4-(2-fluoroethyl)-5-methylhexa-2,5-dien-1-amine
CID 123558340
3,5,5-trifluoro-N,6-dimethyl-4-propan-2-ylideneoct-2-en-1-amine
CID 123881219
[4-[(2S)-3,3-difluorobutan-2-yl]cyclopenta-1,3-dien-1-yl]methanamine
CID 124095417
(2Z,4S)-5,5-difluoro-4-methyl-2-prop-2-enylidenehexane-1,3-diamine
CID 124095514
(E)-2-(3,3-difluoropropyl)-5-methyl-4-methylidenehex-2-en-1-amine
CID 124095828
[(6E)-3-fluoro-4-methyl-2-propan-2-yl-6-propylidenecyclohexa-1,3-dien-1-yl]methanamine
CID 129108563
(2E,4Z,9Z,11Z)-2-ethenyl-5-(fluoromethyl)-4,8,13-trimethyl-6-methylideneheptadeca-2,4,9,11,16-pentaen-1-amine
CID 129267288
(Z)-3-ethenyl-7-fluoro-4-methylhept-2-en-1-amine
CID 130314599
(1E,3Z)-3-propan-2-yl-2-(trifluoromethyl)hepta-1,3-dien-1-amine
CID 131999217

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-hept-3-enyl]-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanamine?
The IUPAC name of [4-[(E)-hept-3-enyl]-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanamine (CID 131981650) is [4-[(E)-hept-3-enyl]-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanamine.
What is the SMILES notation for [4-[(E)-hept-3-enyl]-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanamine?
The canonical SMILES for [4-[(E)-hept-3-enyl]-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanamine is CCC/C=C/CCC1CC=C(CN)C=C1C(F)(F)F.
What is the InChIKey of [4-[(E)-hept-3-enyl]-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanamine?
The InChIKey is JDPYTKTXYNNKTR-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H22F3N/c1-2-3-4-5-6-7-13-9-8-12(11-19)10-14(13)15(16,17)18/h4-5,8,10,13H,2-3,6-7,9,11,19H2,1H3/b5-4+.
What are the key properties of [4-[(E)-hept-3-enyl]-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanamine?
[4-[(E)-hept-3-enyl]-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanamine has a molecular weight of 273.34 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-hept-3-enyl]-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanamine is sourced from PubChem (CID 131981650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).