2-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propan-1-imine

C10H12F3N — CID 123684141

IUPAC2-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propan-1-imine
SMILES[H]/N=C/C(C)C1C=CC=C(C(F)(F)F)C1
InChIInChI=1S/C10H12F3N/c1-7(6-14)8-3-2-4-9(5-8)10(11,12)13/h2-4,6-8,14H,5H2,1H3/b14-6+
InChIKeyYYAQGLNGQHOUID-MKMNVTDBSA-N
MW203.21 g/mol
LogP3.34
Rot. Bonds2

About 2-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propan-1-imine

2-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propan-1-imine (PubChem CID 123684141) has the molecular formula C10H12F3N and a molecular weight of 203.21 g/mol. Its IUPAC name is 2-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propan-1-imine.

Molecular Properties

Compound Name2-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propan-1-imine
PubChem CID123684141
Molecular FormulaC10H12F3N
Molecular Weight203.21 g/mol
Exact Mass203.09
IUPAC Name2-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propan-1-imine
SMILES[H]/N=C/C(C)C1C=CC=C(C(F)(F)F)C1
InChIInChI=1S/C10H12F3N/c1-7(6-14)8-3-2-4-9(5-8)10(11,12)13/h2-4,6-8,14H,5H2,1H3/b14-6+
InChIKeyYYAQGLNGQHOUID-MKMNVTDBSA-N
XLogP3.34
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.21
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(E)-6,6,6-trifluoro-5-methyl-2-propylhex-4-en-1-imine
CID 89708392
[(3Z)-2-(2-fluoropropan-2-yl)-2-methyl-3-prop-2-enylidenecyclopropyl]methanimine
CID 135217583
[5-(Trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanimine
CID 139372794
(4-Fluoro-5-methylcyclohexa-2,4-dien-1-yl)methanimine
CID 163700177
(6Z)-2-ethyl-5-(trifluoromethyl)octa-4,6-dien-1-imine
CID 145644627
(2Z)-2-ethylidene-4-methyl-3-(trifluoromethyl)hexan-1-imine
CID 152802956
3-(6-Methylcyclohexa-1,3-dien-1-yl)propan-1-imine
CID 89893781
(Z)-3-(6-methylcyclohexa-2,4-dien-1-yl)but-2-en-1-imine
CID 90394680
(Z)-3-(5,6-dimethylcyclohexa-1,3-dien-1-yl)prop-2-en-1-imine
CID 117615153
(Z)-3-(2,5,6-trimethylcyclohexa-2,4-dien-1-yl)prop-2-en-1-imine
CID 118478139
(4R,6Z)-4-methyl-3-methylidenenona-6,8-dien-1-imine
CID 121307032
(4-Methylidenecyclohex-2-en-1-yl)methanimine
CID 123811103

Frequently Asked Questions

What is the IUPAC name of 2-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propan-1-imine?
The IUPAC name of 2-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propan-1-imine (CID 123684141) is 2-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propan-1-imine.
What is the SMILES notation for 2-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propan-1-imine?
The canonical SMILES for 2-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propan-1-imine is [H]/N=C/C(C)C1C=CC=C(C(F)(F)F)C1.
What is the InChIKey of 2-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propan-1-imine?
The InChIKey is YYAQGLNGQHOUID-MKMNVTDBSA-N. The full InChI is InChI=1S/C10H12F3N/c1-7(6-14)8-3-2-4-9(5-8)10(11,12)13/h2-4,6-8,14H,5H2,1H3/b14-6+.
What are the key properties of 2-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propan-1-imine?
2-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propan-1-imine has a molecular weight of 203.21 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propan-1-imine is sourced from PubChem (CID 123684141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).