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

C17H13Cl3F3N — CID 86675181

IUPAC[2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine
SMILESNCc1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1Cl
InChIInChI=1S/C17H13Cl3F3N/c18-13-6-12(7-14(19)8-13)15(17(21,22)23)4-2-10-1-3-11(9-24)16(20)5-10/h1-8,15H,9,24H2/b4-2+
InChIKeyBQJBFYHYGHTJOB-DUXPYHPUSA-N
MW394.65 g/mol
LogP6.46
Rot. Bonds4

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

[2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine (PubChem CID 86675181) has the molecular formula C17H13Cl3F3N and a molecular weight of 394.65 g/mol. Its IUPAC name is [2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine.

Molecular Properties

Compound Name[2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine
PubChem CID86675181
Molecular FormulaC17H13Cl3F3N
Molecular Weight394.65 g/mol
Exact Mass393.01
IUPAC Name[2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine
SMILESNCc1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1Cl
InChIInChI=1S/C17H13Cl3F3N/c18-13-6-12(7-14(19)8-13)15(17(21,22)23)4-2-10-1-3-11(9-24)16(20)5-10/h1-8,15H,9,24H2/b4-2+
InChIKeyBQJBFYHYGHTJOB-DUXPYHPUSA-N
XLogP6.46
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.65
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methanamine
CID 123707372
4-[2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]butan-2-one
CID 146863713
[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methanamine
CID 144677584
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-amino-1-[2-(aminomethyl)-5-[(E)-3-[3-(4-amino-2-oxopyrimidin-1-yl)-5-chloro-4-fluorophenyl]-4,4,4-trifluorobut-1-enyl]phenyl]pyrimidin-2-one
CID 134222015
N-[[2-chloro-4-[(E)-3-[3-chloro-4-[(E)-2-iodoethenyl]phenyl]-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-N',N'-dimethylmethanediamine
CID 162592967
N-(aminomethylidene)-N'-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridin-4-ylphenyl]methanimidamide
CID 134217870
2-chloro-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid
CID 123654221
4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(2-fluorophenyl)methyl]-2-methylbenzamide
CID 89309758
5-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-1,3-dichloro-2-methylbenzene
CID 134222206

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine?
The IUPAC name of [2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine (CID 86675181) is [2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine.
What is the SMILES notation for [2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine?
The canonical SMILES for [2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine is NCc1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1Cl.
What is the InChIKey of [2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine?
The InChIKey is BQJBFYHYGHTJOB-DUXPYHPUSA-N. The full InChI is InChI=1S/C17H13Cl3F3N/c18-13-6-12(7-14(19)8-13)15(17(21,22)23)4-2-10-1-3-11(9-24)16(20)5-10/h1-8,15H,9,24H2/b4-2+.
What are the key properties of [2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine?
[2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine has a molecular weight of 394.65 g/mol, XLogP of 6.46, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine is sourced from PubChem (CID 86675181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).