1-(4-chlorophenyl)-N-[(1Z)-1-[6-methylidene-3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]ethyl]methanimine

C17H13ClF3N — CID 135068154

IUPAC1-(4-chlorophenyl)-N-[(1Z)-1-[6-methylidene-3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]ethyl]methanimine
SMILESC=c1ccc(C(F)(F)F)c/c1=C(C)/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClF3N/c1-11-3-6-14(17(19,20)21)9-16(11)12(2)22-10-13-4-7-15(18)8-5-13/h3-10H,1H2,2H3/b16-12-,22-10+
InChIKeySMSXXWDHCDKKKU-VBCREVJTSA-N
MW323.75 g/mol
LogP4.02
Rot. Bonds2

About 1-(4-chlorophenyl)-N-[(1Z)-1-[6-methylidene-3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]ethyl]methanimine

1-(4-chlorophenyl)-N-[(1Z)-1-[6-methylidene-3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]ethyl]methanimine (PubChem CID 135068154) has the molecular formula C17H13ClF3N and a molecular weight of 323.75 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[(1Z)-1-[6-methylidene-3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]ethyl]methanimine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[(1Z)-1-[6-methylidene-3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]ethyl]methanimine
PubChem CID135068154
Molecular FormulaC17H13ClF3N
Molecular Weight323.75 g/mol
Exact Mass323.07
IUPAC Name1-(4-chlorophenyl)-N-[(1Z)-1-[6-methylidene-3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]ethyl]methanimine
SMILESC=c1ccc(C(F)(F)F)c/c1=C(C)/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClF3N/c1-11-3-6-14(17(19,20)21)9-16(11)12(2)22-10-13-4-7-15(18)8-5-13/h3-10H,1H2,2H3/b16-12-,22-10+
InChIKeySMSXXWDHCDKKKU-VBCREVJTSA-N
XLogP4.02
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.75
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N'-Bis(4-chlorobenzylidene)ethylenediamine
CID 143703
[(4-Chlorophenyl)methylidene](methyl)amine
CID 11062589
(z)-N-(t-butyl)-1-(4-chlorophenyl)methanimine oxide
CID 11321805
1-(4-chlorophenyl)-N-methylmethanimine oxide
CID 6369182
p-Chlorobenzylidene-butyl-amine
CID 300876
p-Fluoro-benzylidene-p-chloroaniline
CID 129817211
p-Chlorobenzylidene-cyclohexyl-amine
CID 525685
N-[(1Z)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)ethyl]-1-[4-(trifluoromethyl)phenyl]methanimine
CID 135068443
N,N'-Bis(4-chloro-3-fluorobenzylidene)ethane-1,2-diamine
CID 139075489
Benzene, 1-chloro-4-[[(2-chloroethyl)imino]methyl]-
CID 308173
N-Methyl-m-chlorobenzylidenimine
CID 522950
c-(4-chlorophenyl)-N-methyl nitrone
CID 3383081

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[(1Z)-1-[6-methylidene-3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]ethyl]methanimine?
The IUPAC name of 1-(4-chlorophenyl)-N-[(1Z)-1-[6-methylidene-3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]ethyl]methanimine (CID 135068154) is 1-(4-chlorophenyl)-N-[(1Z)-1-[6-methylidene-3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]ethyl]methanimine.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[(1Z)-1-[6-methylidene-3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]ethyl]methanimine?
The canonical SMILES for 1-(4-chlorophenyl)-N-[(1Z)-1-[6-methylidene-3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]ethyl]methanimine is C=c1ccc(C(F)(F)F)c/c1=C(C)/N=C/c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[(1Z)-1-[6-methylidene-3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]ethyl]methanimine?
The InChIKey is SMSXXWDHCDKKKU-VBCREVJTSA-N. The full InChI is InChI=1S/C17H13ClF3N/c1-11-3-6-14(17(19,20)21)9-16(11)12(2)22-10-13-4-7-15(18)8-5-13/h3-10H,1H2,2H3/b16-12-,22-10+.
What are the key properties of 1-(4-chlorophenyl)-N-[(1Z)-1-[6-methylidene-3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]ethyl]methanimine?
1-(4-chlorophenyl)-N-[(1Z)-1-[6-methylidene-3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]ethyl]methanimine has a molecular weight of 323.75 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[(1Z)-1-[6-methylidene-3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]ethyl]methanimine is sourced from PubChem (CID 135068154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).