[4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine

C17H13Cl3F3N — CID 123169212

IUPAC[4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine
SMILESNCc1ccc(C=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1
InChIInChI=1S/C17H13Cl3F3N/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
InChIKeySREHVWAQGLLFAB-UHFFFAOYSA-N
MW394.65 g/mol
LogP6.46
Rot. Bonds4

About [4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine

[4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine (PubChem CID 123169212) has the molecular formula C17H13Cl3F3N and a molecular weight of 394.65 g/mol. Its IUPAC name is [4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine
PubChem CID123169212
Molecular FormulaC17H13Cl3F3N
Molecular Weight394.65 g/mol
Exact Mass393.01
IUPAC Name[4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine
SMILESNCc1ccc(C=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1
InChIInChI=1S/C17H13Cl3F3N/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
InChIKeySREHVWAQGLLFAB-UHFFFAOYSA-N
XLogP6.46
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.65
LogP ≤ 56.46
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

(2R)-4-(3,4-dichlorophenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 52516005
(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
[4-(4-Chlorophenyl)phenyl]methanamine
CID 1394623
[4-(4-Chlorophenyl)phenyl]methylamine hydrochloride
CID 17998851
(3'-Chloro-[1,1'-biphenyl]-4-yl)methanamine hydrochloride
CID 57365261
1-(3,4-Dichlorophenyl)-1-phenylmethanamine
CID 16244342

Frequently Asked Questions

What is the IUPAC name of [4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine?
The IUPAC name of [4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine (CID 123169212) is [4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine.
What is the SMILES notation for [4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine?
The canonical SMILES for [4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine is NCc1ccc(C=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1.
What is the InChIKey of [4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine?
The InChIKey is SREHVWAQGLLFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl3F3N/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.
What are the key properties of [4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine?
[4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine has a molecular weight of 394.65 g/mol, XLogP of 6.46, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine is sourced from PubChem (CID 123169212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).