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

C17H12Cl3F4N — CID 123241944

IUPAC[2-fluoro-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)cc1F
InChIInChI=1S/C17H12Cl3F4N/c18-13-6-11(7-14(19)16(13)20)12(17(22,23)24)4-2-9-1-3-10(8-25)15(21)5-9/h1-7,12H,8,25H2
InChIKeyTXBARNIGNJRHBN-UHFFFAOYSA-N
MW412.64 g/mol
LogP6.60
Rot. Bonds4

About [2-fluoro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine

[2-fluoro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine (PubChem CID 123241944) has the molecular formula C17H12Cl3F4N and a molecular weight of 412.64 g/mol. Its IUPAC name is [2-fluoro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine.

Molecular Properties

Compound Name[2-fluoro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine
PubChem CID123241944
Molecular FormulaC17H12Cl3F4N
Molecular Weight412.64 g/mol
Exact Mass411.00
IUPAC Name[2-fluoro-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)cc1F
InChIInChI=1S/C17H12Cl3F4N/c18-13-6-11(7-14(19)16(13)20)12(17(22,23)24)4-2-9-1-3-10(8-25)15(21)5-9/h1-7,12H,8,25H2
InChIKeyTXBARNIGNJRHBN-UHFFFAOYSA-N
XLogP6.60
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.64
LogP ≤ 56.60
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)-3,3-difluorocyclohexyl]methanamine
CID 58954972
[1-(3,4-Dichlorophenyl)-4,4-difluorocyclohexyl]methanamine
CID 68673939
1-(3,4-Dichlorophenyl)-1-phenylmethanamine
CID 16244342
4-(3,5-Dichlorophenyl)benzylamine hydrochloride
CID 17998852
4-(3,4-Dichlorophenyl)benzylamine hydrochloride
CID 17998853
(3,4-Dichlorophenyl)(phenyl)methanamine hydrochloride
CID 45791711
[4-(4-Chlorophenyl)-2-fluorophenyl]methanamine
CID 61026033
[4-(3,4-Dichlorophenyl)phenyl]methylamine
CID 3610827
[4-(3,5-Dichlorophenyl)phenyl]methanamine
CID 4597391
(1S,2S)-3-(3,4-dichlorophenyl)-2-(2-fluoro-4-biphenylyl)-1-methylpropylamine
CID 10905181
4-(3,4-Dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)butan-2-amine
CID 19073569
4-(3,4-Dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)-2-methylbutan-1-amine
CID 19073663

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine?
The IUPAC name of [2-fluoro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine (CID 123241944) is [2-fluoro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine.
What is the SMILES notation for [2-fluoro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine?
The canonical SMILES for [2-fluoro-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)cc1F.
What is the InChIKey of [2-fluoro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine?
The InChIKey is TXBARNIGNJRHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl3F4N/c18-13-6-11(7-14(19)16(13)20)12(17(22,23)24)4-2-9-1-3-10(8-25)15(21)5-9/h1-7,12H,8,25H2.
What are the key properties of [2-fluoro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine?
[2-fluoro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine has a molecular weight of 412.64 g/mol, XLogP of 6.60, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine is sourced from PubChem (CID 123241944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).