N-[4-chloro-2-(trifluoromethyl)phenyl]but-3-en-2-imine

C11H9ClF3N — CID 123516853

IUPACN-[4-chloro-2-(trifluoromethyl)phenyl]but-3-en-2-imine
SMILESC=C/C(C)=N/c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C11H9ClF3N/c1-3-7(2)16-10-5-4-8(12)6-9(10)11(13,14)15/h3-6H,1H2,2H3/b16-7+
InChIKeyXVNFZTMFHDEAGL-FRKPEAEDSA-N
MW247.65 g/mol
LogP4.64
Rot. Bonds2

About N-[4-chloro-2-(trifluoromethyl)phenyl]but-3-en-2-imine

N-[4-chloro-2-(trifluoromethyl)phenyl]but-3-en-2-imine (PubChem CID 123516853) has the molecular formula C11H9ClF3N and a molecular weight of 247.65 g/mol. Its IUPAC name is N-[4-chloro-2-(trifluoromethyl)phenyl]but-3-en-2-imine.

Molecular Properties

Compound NameN-[4-chloro-2-(trifluoromethyl)phenyl]but-3-en-2-imine
PubChem CID123516853
Molecular FormulaC11H9ClF3N
Molecular Weight247.65 g/mol
Exact Mass247.04
IUPAC NameN-[4-chloro-2-(trifluoromethyl)phenyl]but-3-en-2-imine
SMILESC=C/C(C)=N/c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C11H9ClF3N/c1-3-7(2)16-10-5-4-8(12)6-9(10)11(13,14)15/h3-6H,1H2,2H3/b16-7+
InChIKeyXVNFZTMFHDEAGL-FRKPEAEDSA-N
XLogP4.64
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.65
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[4-chloro-2-(trifluoromethyl)phenyl]-1-phenylethanimine
CID 45050983
[4-chloro-2-(trifluoromethyl)phenyl] acetate
CID 118592870
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-ethoxy-1-imidazol-1-ylethanimine
CID 14327498
4-chloro-2-methyl-1-(trifluoromethyl)benzene
CID 12712338
4-chloro-1-ethynyl-2-(trifluoromethyl)benzene
CID 53434639
CID 143959293
CID 143959293
[5-chloro-2-(trifluoromethyl)phenyl]boronic acid
CID 46736817
butyl N-[4-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazole-1-carboximidothioate
CID 13476696
3-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-yn-1-ol
CID 169485374
4-chloro-2-(trifluoromethyl)benzenesulfinic acid
CID 114287110
2-chloro-N'-[4-propan-2-yl-2-(trifluoromethyl)phenyl]ethanimidamide
CID 169365282
N-(5-chloro-2-methylphenyl)but-3-en-2-imine;3-methylhexane;1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanone
CID 143823843

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]but-3-en-2-imine?
The IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]but-3-en-2-imine (CID 123516853) is N-[4-chloro-2-(trifluoromethyl)phenyl]but-3-en-2-imine.
What is the SMILES notation for N-[4-chloro-2-(trifluoromethyl)phenyl]but-3-en-2-imine?
The canonical SMILES for N-[4-chloro-2-(trifluoromethyl)phenyl]but-3-en-2-imine is C=C/C(C)=N/c1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of N-[4-chloro-2-(trifluoromethyl)phenyl]but-3-en-2-imine?
The InChIKey is XVNFZTMFHDEAGL-FRKPEAEDSA-N. The full InChI is InChI=1S/C11H9ClF3N/c1-3-7(2)16-10-5-4-8(12)6-9(10)11(13,14)15/h3-6H,1H2,2H3/b16-7+.
What are the key properties of N-[4-chloro-2-(trifluoromethyl)phenyl]but-3-en-2-imine?
N-[4-chloro-2-(trifluoromethyl)phenyl]but-3-en-2-imine has a molecular weight of 247.65 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(trifluoromethyl)phenyl]but-3-en-2-imine is sourced from PubChem (CID 123516853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).