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

C19H18BrClF3N — CID 134217814

IUPAC[2-bromo-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine
SMILESCc1cc(C(/C=C/c2ccc(CN)c(Br)c2)C(F)(F)F)cc(Cl)c1C
InChIInChI=1S/C19H18BrClF3N/c1-11-7-15(9-18(21)12(11)2)16(19(22,23)24)6-4-13-3-5-14(10-25)17(20)8-13/h3-9,16H,10,25H2,1-2H3/b6-4+
InChIKeyXPPMWLVHERAVGC-GQCTYLIASA-N
MW432.71 g/mol
LogP6.54
Rot. Bonds4

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

[2-bromo-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine (PubChem CID 134217814) has the molecular formula C19H18BrClF3N and a molecular weight of 432.71 g/mol. Its IUPAC name is [2-bromo-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine.

Molecular Properties

Compound Name[2-bromo-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine
PubChem CID134217814
Molecular FormulaC19H18BrClF3N
Molecular Weight432.71 g/mol
Exact Mass431.03
IUPAC Name[2-bromo-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine
SMILESCc1cc(C(/C=C/c2ccc(CN)c(Br)c2)C(F)(F)F)cc(Cl)c1C
InChIInChI=1S/C19H18BrClF3N/c1-11-7-15(9-18(21)12(11)2)16(19(22,23)24)6-4-13-3-5-14(10-25)17(20)8-13/h3-9,16H,10,25H2,1-2H3/b6-4+
InChIKeyXPPMWLVHERAVGC-GQCTYLIASA-N
XLogP6.54
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.71
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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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
5-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-1-chloro-2,3-dimethylbenzene
CID 134217409
[4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methanamine
CID 134217588
2-bromo-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]benzenecarbothioamide
CID 134217752

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine?
The IUPAC name of [2-bromo-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine (CID 134217814) is [2-bromo-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine.
What is the SMILES notation for [2-bromo-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine?
The canonical SMILES for [2-bromo-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine is Cc1cc(C(/C=C/c2ccc(CN)c(Br)c2)C(F)(F)F)cc(Cl)c1C.
What is the InChIKey of [2-bromo-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine?
The InChIKey is XPPMWLVHERAVGC-GQCTYLIASA-N. The full InChI is InChI=1S/C19H18BrClF3N/c1-11-7-15(9-18(21)12(11)2)16(19(22,23)24)6-4-13-3-5-14(10-25)17(20)8-13/h3-9,16H,10,25H2,1-2H3/b6-4+.
What are the key properties of [2-bromo-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine?
[2-bromo-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine has a molecular weight of 432.71 g/mol, XLogP of 6.54, 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-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine is sourced from PubChem (CID 134217814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).