2,2,2-trifluoro-N-(2-hex-1-ynylphenyl)ethanimidoyl chloride

C14H13ClF3N — CID 11833047

IUPAC2,2,2-trifluoro-N-(2-hex-1-ynylphenyl)ethanimidoyl chloride
SMILESCCCCC#Cc1ccccc1/N=C(\Cl)C(F)(F)F
InChIInChI=1S/C14H13ClF3N/c1-2-3-4-5-8-11-9-6-7-10-12(11)19-13(15)14(16,17)18/h6-7,9-10H,2-4H2,1H3/b19-13-
InChIKeyKMIKEQVJGHIKCR-UYRXBGFRSA-N
MW287.71 g/mol
LogP5.06
Rot. Bonds3

About 2,2,2-trifluoro-N-(2-hex-1-ynylphenyl)ethanimidoyl chloride

2,2,2-trifluoro-N-(2-hex-1-ynylphenyl)ethanimidoyl chloride (PubChem CID 11833047) has the molecular formula C14H13ClF3N and a molecular weight of 287.71 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(2-hex-1-ynylphenyl)ethanimidoyl chloride.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(2-hex-1-ynylphenyl)ethanimidoyl chloride
PubChem CID11833047
Molecular FormulaC14H13ClF3N
Molecular Weight287.71 g/mol
Exact Mass287.07
IUPAC Name2,2,2-trifluoro-N-(2-hex-1-ynylphenyl)ethanimidoyl chloride
SMILESCCCCC#Cc1ccccc1/N=C(\Cl)C(F)(F)F
InChIInChI=1S/C14H13ClF3N/c1-2-3-4-5-8-11-9-6-7-10-12(11)19-13(15)14(16,17)18/h6-7,9-10H,2-4H2,1H3/b19-13-
InChIKeyKMIKEQVJGHIKCR-UYRXBGFRSA-N
XLogP5.06
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.71
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(Trifluoromethyl)phenyl isocyanate
CID 16794
2-(Trifluoromethyl)phenyl isothiocyanate
CID 737162
5-Fluoro-2-pent-1-ynylaniline
CID 90733949
2,2,2-trifluoro-N-[2-(2-phenylethynyl)phenyl]ethanimidoyl chloride
CID 15213737
N-(1-Iodo-2,2,2-trifluoroethylidene)-2,6-dimethylaniline
CID 10881965
1-(1,1-Difluorohex-1-en-2-yl)-2-isocyanobenzene
CID 11298993
N-(4-Methylphenyl)trifluoroacetimidic acid chloride
CID 11775698
1-(1,1-Difluoro-3-methylpent-1-en-2-yl)-2-isocyanobenzene
CID 12100135
2,2,2-trifluoro-N-(3-(trifluoromethyl)phenyl)acetimidoyl chloride
CID 12471709
(1Z)-2,2,2-Trifluoro-N-[2-(trifluoromethyl)phenyl]ethanimidoyl chloride
CID 12471736
2,2,2-trifluoro-N-(2-methylphenyl)ethanecarbonimidoyl chloride
CID 12497700
o-Tolylisocyanid
CID 12961641

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-(2-hex-1-ynylphenyl)ethanimidoyl chloride?
The IUPAC name of 2,2,2-trifluoro-N-(2-hex-1-ynylphenyl)ethanimidoyl chloride (CID 11833047) is 2,2,2-trifluoro-N-(2-hex-1-ynylphenyl)ethanimidoyl chloride.
What is the SMILES notation for 2,2,2-trifluoro-N-(2-hex-1-ynylphenyl)ethanimidoyl chloride?
The canonical SMILES for 2,2,2-trifluoro-N-(2-hex-1-ynylphenyl)ethanimidoyl chloride is CCCCC#Cc1ccccc1/N=C(\Cl)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-(2-hex-1-ynylphenyl)ethanimidoyl chloride?
The InChIKey is KMIKEQVJGHIKCR-UYRXBGFRSA-N. The full InChI is InChI=1S/C14H13ClF3N/c1-2-3-4-5-8-11-9-6-7-10-12(11)19-13(15)14(16,17)18/h6-7,9-10H,2-4H2,1H3/b19-13-.
What are the key properties of 2,2,2-trifluoro-N-(2-hex-1-ynylphenyl)ethanimidoyl chloride?
2,2,2-trifluoro-N-(2-hex-1-ynylphenyl)ethanimidoyl chloride has a molecular weight of 287.71 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-(2-hex-1-ynylphenyl)ethanimidoyl chloride is sourced from PubChem (CID 11833047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).