(E)-1-[5-chloro-2-(methylideneamino)phenyl]-4,4,4-trifluoro-N-methylbut-1-en-1-amine

C12H12ClF3N2 — CID 169217994

IUPAC(E)-1-[5-chloro-2-(methylideneamino)phenyl]-4,4,4-trifluoro-N-methylbut-1-en-1-amine
SMILESC=Nc1ccc(Cl)cc1/C(=C\CC(F)(F)F)NC
InChIInChI=1S/C12H12ClF3N2/c1-17-10-4-3-8(13)7-9(10)11(18-2)5-6-12(14,15)16/h3-5,7,18H,1,6H2,2H3/b11-5+
InChIKeyFLXSJKZHOBLPFP-VZUCSPMQSA-N
MW276.69 g/mol
LogP4.18
Rot. Bonds4

About (E)-1-[5-chloro-2-(methylideneamino)phenyl]-4,4,4-trifluoro-N-methylbut-1-en-1-amine

(E)-1-[5-chloro-2-(methylideneamino)phenyl]-4,4,4-trifluoro-N-methylbut-1-en-1-amine (PubChem CID 169217994) has the molecular formula C12H12ClF3N2 and a molecular weight of 276.69 g/mol. Its IUPAC name is (E)-1-[5-chloro-2-(methylideneamino)phenyl]-4,4,4-trifluoro-N-methylbut-1-en-1-amine.

Molecular Properties

Compound Name(E)-1-[5-chloro-2-(methylideneamino)phenyl]-4,4,4-trifluoro-N-methylbut-1-en-1-amine
PubChem CID169217994
Molecular FormulaC12H12ClF3N2
Molecular Weight276.69 g/mol
Exact Mass276.06
IUPAC Name(E)-1-[5-chloro-2-(methylideneamino)phenyl]-4,4,4-trifluoro-N-methylbut-1-en-1-amine
SMILESC=Nc1ccc(Cl)cc1/C(=C\CC(F)(F)F)NC
InChIInChI=1S/C12H12ClF3N2/c1-17-10-4-3-8(13)7-9(10)11(18-2)5-6-12(14,15)16/h3-5,7,18H,1,6H2,2H3/b11-5+
InChIKeyFLXSJKZHOBLPFP-VZUCSPMQSA-N
XLogP4.18
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.69
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloro-2-prop-1-en-2-ylphenyl)methanimine
CID 142037195
N-(5-chloro-2-prop-1-en-2-ylphenyl)methanimine;ethane
CID 145158396
N-[3,4-bis(methylideneamino)phenyl]-5-chloro-2-hydroxybenzamide
CID 145086481
5-chloro-2-fluoro-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 32559967
N-[4-chloro-2-(trifluoromethyl)phenyl]but-3-en-2-imine
CID 123516853
CID 172981678
CID 172981678
5-chloro-2-(4,4,4-trifluorobutylamino)benzoic acid
CID 115520074
ethane;methyl 2-[(4-chlorophenoxy)carbonylamino]-5-[(Z)-1-(methylamino)but-1-enyl]-4-(trifluoromethyl)benzoate
CID 143307128
1-(2-tert-butyl-5-chlorophenyl)ethanone
CID 84781393
1-[(2,4-dichlorophenyl)methyl]-2,3-dimethylguanidine;hydroiodide
CID 110893037
5-chloro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
CID 61170588
methyl N-(2-benzoyl-4-chlorophenyl)benzenecarboximidate
CID 139227476

Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-chloro-2-(methylideneamino)phenyl]-4,4,4-trifluoro-N-methylbut-1-en-1-amine?
The IUPAC name of (E)-1-[5-chloro-2-(methylideneamino)phenyl]-4,4,4-trifluoro-N-methylbut-1-en-1-amine (CID 169217994) is (E)-1-[5-chloro-2-(methylideneamino)phenyl]-4,4,4-trifluoro-N-methylbut-1-en-1-amine.
What is the SMILES notation for (E)-1-[5-chloro-2-(methylideneamino)phenyl]-4,4,4-trifluoro-N-methylbut-1-en-1-amine?
The canonical SMILES for (E)-1-[5-chloro-2-(methylideneamino)phenyl]-4,4,4-trifluoro-N-methylbut-1-en-1-amine is C=Nc1ccc(Cl)cc1/C(=C\CC(F)(F)F)NC.
What is the InChIKey of (E)-1-[5-chloro-2-(methylideneamino)phenyl]-4,4,4-trifluoro-N-methylbut-1-en-1-amine?
The InChIKey is FLXSJKZHOBLPFP-VZUCSPMQSA-N. The full InChI is InChI=1S/C12H12ClF3N2/c1-17-10-4-3-8(13)7-9(10)11(18-2)5-6-12(14,15)16/h3-5,7,18H,1,6H2,2H3/b11-5+.
What are the key properties of (E)-1-[5-chloro-2-(methylideneamino)phenyl]-4,4,4-trifluoro-N-methylbut-1-en-1-amine?
(E)-1-[5-chloro-2-(methylideneamino)phenyl]-4,4,4-trifluoro-N-methylbut-1-en-1-amine has a molecular weight of 276.69 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-chloro-2-(methylideneamino)phenyl]-4,4,4-trifluoro-N-methylbut-1-en-1-amine is sourced from PubChem (CID 169217994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).