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

C18H13Cl2F6N — CID 123707372

IUPAC[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methanamine
SMILESNCc1ccc(C=CC(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C18H13Cl2F6N/c19-13-6-12(7-14(20)8-13)15(17(21,22)23)4-2-10-1-3-11(9-27)16(5-10)18(24,25)26/h1-8,15H,9,27H2
InChIKeyNEVKBRXHKBFLRS-UHFFFAOYSA-N
MW428.20 g/mol
LogP6.83
Rot. Bonds4

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

[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methanamine (PubChem CID 123707372) has the molecular formula C18H13Cl2F6N and a molecular weight of 428.20 g/mol. Its IUPAC name is [4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound Name[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methanamine
PubChem CID123707372
Molecular FormulaC18H13Cl2F6N
Molecular Weight428.20 g/mol
Exact Mass427.03
IUPAC Name[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methanamine
SMILESNCc1ccc(C=CC(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C18H13Cl2F6N/c19-13-6-12(7-14(20)8-13)15(17(21,22)23)4-2-10-1-3-11(9-27)16(5-10)18(24,25)26/h1-8,15H,9,27H2
InChIKeyNEVKBRXHKBFLRS-UHFFFAOYSA-N
XLogP6.83
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.20
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methanamine
CID 144677584
[2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine
CID 86675181
4-[2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]butan-2-one
CID 146863713
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
5-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]pentan-2-one
CID 144677630
2-[[2-bromo-4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]isoindole-1,3-dione
CID 123192665
N-(aminomethylidene)-N'-[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]ethanimidamide
CID 123615633
4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid
CID 123947113
ethyl 2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoate
CID 89308636
1,2,4-trichloro-5-[(E)-1,1,1-trifluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene
CID 134217547
N-(aminomethylidene)-N'-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridin-4-ylphenyl]methanimidamide
CID 134217870

Frequently Asked Questions

What is the IUPAC name of [4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of [4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methanamine (CID 123707372) is [4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for [4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for [4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methanamine is NCc1ccc(C=CC(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of [4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methanamine?
The InChIKey is NEVKBRXHKBFLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2F6N/c19-13-6-12(7-14(20)8-13)15(17(21,22)23)4-2-10-1-3-11(9-27)16(5-10)18(24,25)26/h1-8,15H,9,27H2.
What are the key properties of [4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methanamine?
[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methanamine has a molecular weight of 428.20 g/mol, XLogP of 6.83, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 123707372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).