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

C18H16BrClF3N — CID 134225627

IUPAC[2-bromo-4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine
SMILESCc1ccc(C(/C=C/c2ccc(CN)c(Br)c2)C(F)(F)F)cc1Cl
InChIInChI=1S/C18H16BrClF3N/c1-11-2-5-13(9-17(11)20)15(18(21,22)23)7-4-12-3-6-14(10-24)16(19)8-12/h2-9,15H,10,24H2,1H3/b7-4+
InChIKeyZCJHIOKGJCYNDI-QPJJXVBHSA-N
MW418.68 g/mol
LogP6.23
Rot. Bonds4

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

[2-bromo-4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine (PubChem CID 134225627) has the molecular formula C18H16BrClF3N and a molecular weight of 418.68 g/mol. Its IUPAC name is [2-bromo-4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine.

Molecular Properties

Compound Name[2-bromo-4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine
PubChem CID134225627
Molecular FormulaC18H16BrClF3N
Molecular Weight418.68 g/mol
Exact Mass417.01
IUPAC Name[2-bromo-4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine
SMILESCc1ccc(C(/C=C/c2ccc(CN)c(Br)c2)C(F)(F)F)cc1Cl
InChIInChI=1S/C18H16BrClF3N/c1-11-2-5-13(9-17(11)20)15(18(21,22)23)7-4-12-3-6-14(10-24)16(19)8-12/h2-9,15H,10,24H2,1H3/b7-4+
InChIKeyZCJHIOKGJCYNDI-QPJJXVBHSA-N
XLogP6.23
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.68
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

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Related Compounds

(2R)-1-(3-bromo-4-fluorophenyl)-2-(4-chloro-3-methylphenyl)butan-1-amine
CID 67537218
[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine
CID 89308643
[2-bromo-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine
CID 89308673
[2-bromo-4-[(E)-3-(3,4-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine
CID 89308723
[2-bromo-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine
CID 89308728
[2-Bromo-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine
CID 123353205
[2-Bromo-4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine
CID 123369266
[2-Bromo-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine
CID 123525976
[2-Bromo-4-[3-(3,4-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine
CID 123721662
[2-bromo-4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine
CID 134217805
[2-bromo-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine
CID 134217814
[2-bromo-4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine
CID 134217832

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine?
The IUPAC name of [2-bromo-4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine (CID 134225627) is [2-bromo-4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine.
What is the SMILES notation for [2-bromo-4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine?
The canonical SMILES for [2-bromo-4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine is Cc1ccc(C(/C=C/c2ccc(CN)c(Br)c2)C(F)(F)F)cc1Cl.
What is the InChIKey of [2-bromo-4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine?
The InChIKey is ZCJHIOKGJCYNDI-QPJJXVBHSA-N. The full InChI is InChI=1S/C18H16BrClF3N/c1-11-2-5-13(9-17(11)20)15(18(21,22)23)7-4-12-3-6-14(10-24)16(19)8-12/h2-9,15H,10,24H2,1H3/b7-4+.
What are the key properties of [2-bromo-4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine?
[2-bromo-4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine has a molecular weight of 418.68 g/mol, XLogP of 6.23, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine is sourced from PubChem (CID 134225627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).