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

C17H14Cl2F3N — CID 89308671

IUPAC[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)cc1
InChIInChI=1S/C17H14Cl2F3N/c18-14-7-13(8-15(19)9-14)16(17(20,21)22)6-5-11-1-3-12(10-23)4-2-11/h1-9,16H,10,23H2/b6-5+
InChIKeyBQRJMMYEUAVVCK-AATRIKPKSA-N
MW360.21 g/mol
LogP5.81
Rot. Bonds4

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

[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine (PubChem CID 89308671) has the molecular formula C17H14Cl2F3N and a molecular weight of 360.21 g/mol. Its IUPAC name is [4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine
PubChem CID89308671
Molecular FormulaC17H14Cl2F3N
Molecular Weight360.21 g/mol
Exact Mass359.05
IUPAC Name[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)cc1
InChIInChI=1S/C17H14Cl2F3N/c18-14-7-13(8-15(19)9-14)16(17(20,21)22)6-5-11-1-3-12(10-23)4-2-11/h1-9,16H,10,23H2/b6-5+
InChIKeyBQRJMMYEUAVVCK-AATRIKPKSA-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

[3-Chloranyl-4-(2-ethylphenyl)phenyl]methanamine
CID 132281885
1-(2-Chlorobiphenyl-4-Yl)methanamine
CID 108392773
[3-Chloranyl-4-(2-fluorophenyl)phenyl]methanamine
CID 108393366
[4-[2-Chloro-5-(trifluoromethyl)phenyl]phenyl]methanamine
CID 82039681
3'-Chloro(1,1'-biphenyl)-4-methanamine
CID 1394339
[3-Chloranyl-4-(2-methylphenyl)phenyl]methanamine
CID 108392790
[3-Chloranyl-4-(2-propan-2-ylphenyl)phenyl]methylazanium
CID 132281886
[3-[2-Chloro-5-(trifluoromethyl)phenyl]phenyl]methanamine
CID 82039680
2-[4-(3-Chlorophenyl)phenyl]ethanamine;hydrochloride
CID 145966840
[4-(4-Chlorophenyl)phenyl]methanamine
CID 1394623
[2,6-Dichloro-4-(trifluoromethyl)phenyl]methanamine
CID 2741111
[4-(4-Chlorophenyl)phenyl]methylamine hydrochloride
CID 17998851

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine?
The IUPAC name of [4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine (CID 89308671) is [4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine.
What is the SMILES notation for [4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine?
The canonical SMILES for [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)cc1.
What is the InChIKey of [4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine?
The InChIKey is BQRJMMYEUAVVCK-AATRIKPKSA-N. The full InChI is InChI=1S/C17H14Cl2F3N/c18-14-7-13(8-15(19)9-14)16(17(20,21)22)6-5-11-1-3-12(10-23)4-2-11/h1-9,16H,10,23H2/b6-5+.
What are the key properties of [4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine?
[4-[(E)-3-(3,5-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-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine is sourced from PubChem (CID 89308671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).