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

C17H13Cl2F4N — CID 89308702

IUPAC[4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine
SMILESNCc1ccc(/C=C/C(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)cc1
InChIInChI=1S/C17H13Cl2F4N/c18-14-7-12(8-15(19)16(14)20)13(17(21,22)23)6-5-10-1-3-11(9-24)4-2-10/h1-8,13H,9,24H2/b6-5+
InChIKeyGYRJLAWPWMCZEW-AATRIKPKSA-N
MW378.20 g/mol
LogP5.95
Rot. Bonds4

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

[4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine (PubChem CID 89308702) has the molecular formula C17H13Cl2F4N and a molecular weight of 378.20 g/mol. Its IUPAC name is [4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine
PubChem CID89308702
Molecular FormulaC17H13Cl2F4N
Molecular Weight378.20 g/mol
Exact Mass377.04
IUPAC Name[4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine
SMILESNCc1ccc(/C=C/C(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)cc1
InChIInChI=1S/C17H13Cl2F4N/c18-14-7-12(8-15(19)16(14)20)13(17(21,22)23)6-5-10-1-3-11(9-24)4-2-10/h1-8,13H,9,24H2/b6-5+
InChIKeyGYRJLAWPWMCZEW-AATRIKPKSA-N
XLogP5.95
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.20
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

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-propan-2-ylphenyl)phenyl]methylazanium
CID 132281886
2-[4-(3-Chlorophenyl)phenyl]ethanamine;hydrochloride
CID 145966840
[2,6-Dichloro-4-(trifluoromethyl)phenyl]methanamine
CID 2741111
[4-(4-Chlorophenyl)phenyl]methylamine hydrochloride
CID 17998851
(3'-Chloro-[1,1'-biphenyl]-4-yl)methanamine hydrochloride
CID 57365261
4-(3,5-Dichlorophenyl)benzylamine hydrochloride
CID 17998852
1-(3-Chloro-4-fluorophenyl)-2,2,2-trifluoroethan-1-amine hydrochloride
CID 86775706
[3-Chloranyl-4-(4-fluoranyl-2-methyl-phenyl)phenyl]methylazanium
CID 108392932

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine?
The IUPAC name of [4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine (CID 89308702) is [4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine.
What is the SMILES notation for [4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine?
The canonical SMILES for [4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine is NCc1ccc(/C=C/C(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)cc1.
What is the InChIKey of [4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine?
The InChIKey is GYRJLAWPWMCZEW-AATRIKPKSA-N. The full InChI is InChI=1S/C17H13Cl2F4N/c18-14-7-12(8-15(19)16(14)20)13(17(21,22)23)6-5-10-1-3-11(9-24)4-2-10/h1-8,13H,9,24H2/b6-5+.
What are the key properties of [4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine?
[4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine has a molecular weight of 378.20 g/mol, XLogP of 5.95, 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-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine is sourced from PubChem (CID 89308702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).