[4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methanamine

C17H12Cl2F5N — CID 123174349

IUPAC[4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methanamine
SMILESNCc1ccc(C=CC(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)cc1F
InChIInChI=1S/C17H12Cl2F5N/c18-13-6-11(7-14(19)16(13)21)12(17(22,23)24)4-2-9-1-3-10(8-25)15(20)5-9/h1-7,12H,8,25H2
InChIKeyPYGMQYRPLRUACF-UHFFFAOYSA-N
MW396.19 g/mol
LogP6.09
Rot. Bonds4

About [4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methanamine

[4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methanamine (PubChem CID 123174349) has the molecular formula C17H12Cl2F5N and a molecular weight of 396.19 g/mol. Its IUPAC name is [4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methanamine.

Molecular Properties

Compound Name[4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methanamine
PubChem CID123174349
Molecular FormulaC17H12Cl2F5N
Molecular Weight396.19 g/mol
Exact Mass395.03
IUPAC Name[4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methanamine
SMILESNCc1ccc(C=CC(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)cc1F
InChIInChI=1S/C17H12Cl2F5N/c18-13-6-11(7-14(19)16(13)21)12(17(22,23)24)4-2-9-1-3-10(8-25)15(20)5-9/h1-7,12H,8,25H2
InChIKeyPYGMQYRPLRUACF-UHFFFAOYSA-N
XLogP6.09
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.19
LogP ≤ 56.09
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-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methanamine?
The IUPAC name of [4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methanamine (CID 123174349) is [4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methanamine.
What is the SMILES notation for [4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methanamine?
The canonical SMILES for [4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methanamine is NCc1ccc(C=CC(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)cc1F.
What is the InChIKey of [4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methanamine?
The InChIKey is PYGMQYRPLRUACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2F5N/c18-13-6-11(7-14(19)16(13)21)12(17(22,23)24)4-2-9-1-3-10(8-25)15(20)5-9/h1-7,12H,8,25H2.
What are the key properties of [4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methanamine?
[4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methanamine has a molecular weight of 396.19 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methanamine is sourced from PubChem (CID 123174349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).