[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methanamine

C21H15Cl3F3N — CID 86675189

IUPAC[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methanamine
SMILESNCc1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)c2ccccc12
InChIInChI=1S/C21H15Cl3F3N/c22-18-9-14(10-19(23)20(18)24)17(21(25,26)27)8-7-12-5-6-13(11-28)16-4-2-1-3-15(12)16/h1-10,17H,11,28H2/b8-7+
InChIKeyNYJAWWNOOVASSK-BQYQJAHWSA-N
MW444.71 g/mol
LogP7.62
Rot. Bonds4

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

[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methanamine (PubChem CID 86675189) has the molecular formula C21H15Cl3F3N and a molecular weight of 444.71 g/mol. Its IUPAC name is [4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methanamine.

Molecular Properties

Compound Name[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methanamine
PubChem CID86675189
Molecular FormulaC21H15Cl3F3N
Molecular Weight444.71 g/mol
Exact Mass443.02
IUPAC Name[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methanamine
SMILESNCc1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)c2ccccc12
InChIInChI=1S/C21H15Cl3F3N/c22-18-9-14(10-19(23)20(18)24)17(21(25,26)27)8-7-12-5-6-13(11-28)16-4-2-1-3-15(12)16/h1-10,17H,11,28H2/b8-7+
InChIKeyNYJAWWNOOVASSK-BQYQJAHWSA-N
XLogP7.62
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.71
LogP ≤ 57.62
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-(3,4-dichlorophenyl)-N-(pyren-1-ylmethyl)methanamine;hydrochloride
CID 45264641
(3-Chloro-4-naphthalen-1-ylphenyl)methanamine
CID 108392648
1-(10-Chloroanthracen-9-yl)methanamine
CID 15476698
1-[4-Chloro-1-(3-fluorophenyl)-2-naphthyl]ethanamine
CID 58368683
2-[4-Chloro-1-(3-fluorophenyl)naphthalen-2-yl]ethanamine
CID 67247396
2-[4-Chloro-2-(3-fluorophenyl)naphthalen-1-yl]ethanamine
CID 67247557
(E)-5-(4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl)-2,3-dihydro-1H-inden-1-amine
CID 86675158
(E)-(4-(4,4,4-Trifluoro-3-(3,4,5-trichlorophenyl)but-1-en-1-yl)-2-(trifluoromethyl)phenyl)methanamine
CID 86675200
(E)-(2-chloro-4-(3-(3,4,5-trichlorophenyl)-4,4,4-trifluorobut-1-en-1-yl)phenyl)methanamine
CID 86675206
(E)-3,3,3-trifluoro-N-((4-(4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-en-1-yl)naphthalen-1-yl)methyl)propanamide
CID 86675210
(E)-1-Ethyl-3-((4-(4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-en-1-yl)naphthalen-1-yl)methyl)urea
CID 86722547
6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 89306470

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methanamine?
The IUPAC name of [4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methanamine (CID 86675189) is [4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methanamine.
What is the SMILES notation for [4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methanamine?
The canonical SMILES for [4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methanamine is NCc1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)c2ccccc12.
What is the InChIKey of [4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methanamine?
The InChIKey is NYJAWWNOOVASSK-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H15Cl3F3N/c22-18-9-14(10-19(23)20(18)24)17(21(25,26)27)8-7-12-5-6-13(11-28)16-4-2-1-3-15(12)16/h1-10,17H,11,28H2/b8-7+.
What are the key properties of [4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methanamine?
[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methanamine has a molecular weight of 444.71 g/mol, XLogP of 7.62, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methanamine is sourced from PubChem (CID 86675189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).