4-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-methylbut-3-en-1-amine

C12H12Cl2F3N — CID 170496555

IUPAC4-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-methylbut-3-en-1-amine
SMILESCNCCC=Cc1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H12Cl2F3N/c1-18-5-3-2-4-9-10(13)6-8(7-11(9)14)12(15,16)17/h2,4,6-7,18H,3,5H2,1H3
InChIKeyUCIOUJUBNQRFIB-UHFFFAOYSA-N
MW298.14 g/mol
LogP4.63
Rot. Bonds4

About 4-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-methylbut-3-en-1-amine

4-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-methylbut-3-en-1-amine (PubChem CID 170496555) has the molecular formula C12H12Cl2F3N and a molecular weight of 298.14 g/mol. Its IUPAC name is 4-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-methylbut-3-en-1-amine.

Molecular Properties

Compound Name4-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-methylbut-3-en-1-amine
PubChem CID170496555
Molecular FormulaC12H12Cl2F3N
Molecular Weight298.14 g/mol
Exact Mass297.03
IUPAC Name4-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-methylbut-3-en-1-amine
SMILESCNCCC=Cc1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H12Cl2F3N/c1-18-5-3-2-4-9-10(13)6-8(7-11(9)14)12(15,16)17/h2,4,6-7,18H,3,5H2,1H3
InChIKeyUCIOUJUBNQRFIB-UHFFFAOYSA-N
XLogP4.63
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[3-chloro-5-(trifluoromethyl)phenyl]-N-methylbut-3-en-1-amine
CID 170496242
N-methyl-4-[3-methyl-5-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 170496221
2-(3-bromoprop-1-enyl)-1,3-dichloro-5-(trifluoromethyl)benzene
CID 169476243
4-[2,6-dichloro-4-(trifluoromethyl)phenyl]but-3-enenitrile
CID 170800501
2-[4-(methylamino)but-1-enyl]-4-(trifluoromethyl)aniline
CID 170496362
4-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-N-methylbut-3-en-1-amine
CID 170496369
4-(2,6-dibromo-4-fluorophenyl)-N-methylbut-3-en-1-amine
CID 170496822
4-(3-chloro-4-fluorophenyl)-N-methylbut-3-en-1-amine
CID 170495335
N-methyl-4-[2-methyl-3-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 170496226
4-chloro-3-[4-(methylamino)but-1-enyl]phenol
CID 170495346
2-chloro-6-methyl-4-[4-(methylamino)but-1-enyl]phenol
CID 170495653
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-methylhydrazine
CID 142056538

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-methylbut-3-en-1-amine?
The IUPAC name of 4-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-methylbut-3-en-1-amine (CID 170496555) is 4-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-methylbut-3-en-1-amine.
What is the SMILES notation for 4-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-methylbut-3-en-1-amine?
The canonical SMILES for 4-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-methylbut-3-en-1-amine is CNCCC=Cc1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 4-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-methylbut-3-en-1-amine?
The InChIKey is UCIOUJUBNQRFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2F3N/c1-18-5-3-2-4-9-10(13)6-8(7-11(9)14)12(15,16)17/h2,4,6-7,18H,3,5H2,1H3.
What are the key properties of 4-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-methylbut-3-en-1-amine?
4-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-methylbut-3-en-1-amine has a molecular weight of 298.14 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-methylbut-3-en-1-amine is sourced from PubChem (CID 170496555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).