[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methanamine

C19H16ClF6N — CID 144677584

IUPAC[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methanamine
SMILESCc1cc(Cl)cc(C(/C=C/c2ccc(CN)c(C(F)(F)F)c2)C(F)(F)F)c1
InChIInChI=1S/C19H16ClF6N/c1-11-6-14(9-15(20)7-11)16(18(21,22)23)5-3-12-2-4-13(10-27)17(8-12)19(24,25)26/h2-9,16H,10,27H2,1H3/b5-3+
InChIKeyVNCLTEJOESYBPD-HWKANZROSA-N
MW407.79 g/mol
LogP6.49
Rot. Bonds4

About [4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methanamine

[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methanamine (PubChem CID 144677584) has the molecular formula C19H16ClF6N and a molecular weight of 407.79 g/mol. Its IUPAC name is [4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound Name[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methanamine
PubChem CID144677584
Molecular FormulaC19H16ClF6N
Molecular Weight407.79 g/mol
Exact Mass407.09
IUPAC Name[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methanamine
SMILESCc1cc(Cl)cc(C(/C=C/c2ccc(CN)c(C(F)(F)F)c2)C(F)(F)F)c1
InChIInChI=1S/C19H16ClF6N/c1-11-6-14(9-15(20)7-11)16(18(21,22)23)5-3-12-2-4-13(10-27)17(8-12)19(24,25)26/h2-9,16H,10,27H2,1H3/b5-3+
InChIKeyVNCLTEJOESYBPD-HWKANZROSA-N
XLogP6.49
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.79
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze [4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methanamine with MolForge

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Related Compounds

[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methanamine
CID 123707372
[2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine
CID 86675181
2-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione
CID 134217765
2-chloro-1,3-dimethyl-5-[(E)-1,1,1-trifluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene
CID 134217903
4-[2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]butan-2-one
CID 146863713
N-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide
CID 134217882
1,2,4-trichloro-5-[(E)-1,1,1-trifluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene
CID 134217547
ethyl 2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoate
CID 89308636
5-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]pentan-2-one
CID 144677630
2-[[4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]isoindole-1,3-dione
CID 134225575
N-(aminomethylidene)-N'-[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]ethanimidamide
CID 123615633
N-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-2-formyl-N-methylbenzamide
CID 134217529

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of [4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methanamine (CID 144677584) is [4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for [4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for [4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methanamine is Cc1cc(Cl)cc(C(/C=C/c2ccc(CN)c(C(F)(F)F)c2)C(F)(F)F)c1.
What is the InChIKey of [4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methanamine?
The InChIKey is VNCLTEJOESYBPD-HWKANZROSA-N. The full InChI is InChI=1S/C19H16ClF6N/c1-11-6-14(9-15(20)7-11)16(18(21,22)23)5-3-12-2-4-13(10-27)17(8-12)19(24,25)26/h2-9,16H,10,27H2,1H3/b5-3+.
What are the key properties of [4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methanamine?
[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methanamine has a molecular weight of 407.79 g/mol, XLogP of 6.49, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 144677584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).