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

C17H14Cl2F3N — CID 89308796

IUPAC[4-[(E)-3-(3,4-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine
SMILESNCc1ccc(/C=C/C(c2ccc(Cl)c(Cl)c2)C(F)(F)F)cc1
InChIInChI=1S/C17H14Cl2F3N/c18-15-8-6-13(9-16(15)19)14(17(20,21)22)7-5-11-1-3-12(10-23)4-2-11/h1-9,14H,10,23H2/b7-5+
InChIKeyNYDDUMVYPOXSER-FNORWQNLSA-N
MW360.21 g/mol
LogP5.81
Rot. Bonds4

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

[4-[(E)-3-(3,4-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine (PubChem CID 89308796) has the molecular formula C17H14Cl2F3N and a molecular weight of 360.21 g/mol. Its IUPAC name is [4-[(E)-3-(3,4-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[(E)-3-(3,4-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine
PubChem CID89308796
Molecular FormulaC17H14Cl2F3N
Molecular Weight360.21 g/mol
Exact Mass359.05
IUPAC Name[4-[(E)-3-(3,4-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine
SMILESNCc1ccc(/C=C/C(c2ccc(Cl)c(Cl)c2)C(F)(F)F)cc1
InChIInChI=1S/C17H14Cl2F3N/c18-15-8-6-13(9-16(15)19)14(17(20,21)22)7-5-11-1-3-12(10-23)4-2-11/h1-9,14H,10,23H2/b7-5+
InChIKeyNYDDUMVYPOXSER-FNORWQNLSA-N
XLogP5.81
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.21
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1-(3,4-Dichlorophenyl)Cyclohexyl)Methanamine
CID 43164282
(2R)-4-(3,4-dichlorophenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 52516005
1-(2-Chlorobiphenyl-4-Yl)methanamine
CID 108392773
[3-Chloranyl-4-(2-fluorophenyl)phenyl]methanamine
CID 108393366
(2S)-4-(3,4-dichlorophenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 52516003
[4-[2-Chloro-5-(trifluoromethyl)phenyl]phenyl]methanamine
CID 82039681
3'-Chloro(1,1'-biphenyl)-4-methanamine
CID 1394339
[1-(3,4-Dichlorophenyl)-3,3-difluorocyclohexyl]methanamine
CID 58954972
[1-(3,4-Dichlorophenyl)-4,4-difluorocyclohexyl]methanamine
CID 68673939
[1-(3,4-Dichlorophenyl)-4-fluorocyclohexyl]methanamine
CID 68674183
1,3-Bis(3,4-dichlorophenyl)propan-1-amine
CID 46230927
[3-[2-Chloro-5-(trifluoromethyl)phenyl]phenyl]methanamine
CID 82039680

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(3,4-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine?
The IUPAC name of [4-[(E)-3-(3,4-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine (CID 89308796) is [4-[(E)-3-(3,4-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine.
What is the SMILES notation for [4-[(E)-3-(3,4-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine?
The canonical SMILES for [4-[(E)-3-(3,4-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine is NCc1ccc(/C=C/C(c2ccc(Cl)c(Cl)c2)C(F)(F)F)cc1.
What is the InChIKey of [4-[(E)-3-(3,4-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine?
The InChIKey is NYDDUMVYPOXSER-FNORWQNLSA-N. The full InChI is InChI=1S/C17H14Cl2F3N/c18-15-8-6-13(9-16(15)19)14(17(20,21)22)7-5-11-1-3-12(10-23)4-2-11/h1-9,14H,10,23H2/b7-5+.
What are the key properties of [4-[(E)-3-(3,4-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine?
[4-[(E)-3-(3,4-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine has a molecular weight of 360.21 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(3,4-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine is sourced from PubChem (CID 89308796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).