2,2,2-trifluoro-N-[2-(2-propylphenyl)ethyl]ethanimidate

C13H15F3NO- — CID 134964944

IUPAC2,2,2-trifluoro-N-[2-(2-propylphenyl)ethyl]ethanimidate
SMILESCCCc1ccccc1CC/N=C(\[O-])C(F)(F)F
InChIInChI=1S/C13H16F3NO/c1-2-5-10-6-3-4-7-11(10)8-9-17-12(18)13(14,15)16/h3-4,6-7H,2,5,8-9H2,1H3,(H,17,18)/p-1
InChIKeyXBDFRQQABKXRLQ-UHFFFAOYSA-M
MW258.26 g/mol
LogP2.50
Rot. Bonds5

About 2,2,2-trifluoro-N-[2-(2-propylphenyl)ethyl]ethanimidate

2,2,2-trifluoro-N-[2-(2-propylphenyl)ethyl]ethanimidate (PubChem CID 134964944) has the molecular formula C13H15F3NO- and a molecular weight of 258.26 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-(2-propylphenyl)ethyl]ethanimidate.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-(2-propylphenyl)ethyl]ethanimidate
PubChem CID134964944
Molecular FormulaC13H15F3NO-
Molecular Weight258.26 g/mol
Exact Mass258.11
IUPAC Name2,2,2-trifluoro-N-[2-(2-propylphenyl)ethyl]ethanimidate
SMILESCCCc1ccccc1CC/N=C(\[O-])C(F)(F)F
InChIInChI=1S/C13H16F3NO/c1-2-5-10-6-3-4-7-11(10)8-9-17-12(18)13(14,15)16/h3-4,6-7H,2,5,8-9H2,1H3,(H,17,18)/p-1
InChIKeyXBDFRQQABKXRLQ-UHFFFAOYSA-M
XLogP2.50
TPSA35.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2,2,2-trifluoro-N-[2-(2-propylphenyl)ethyl]ethanimidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(Trifluoromethyl)phenethylamine
CID 69883
1-(Isocyanatomethyl)-2-methylbenzene
CID 2733386
1-(2-Azidoethyl)-2-(trifluoromethyl)benzene
CID 11401632
Phenethylamine, N-(2,2,3,3,4,4,4-heptafluorobutylidene)-
CID 563360
Phenethylamine, N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylidene)-
CID 564143
US9963444, Example 16
CID 118524733
1-(2-Isocyanoethyl)-2-methylbenzene
CID 2759977
1-Fluoro-2-(2-isocyanatoethyl)benzene
CID 4588683
1-Fluoro-4-(2-isocyanatoethyl)benzene
CID 5204802
1-(Isocyanatomethyl)-2-(trifluoromethyl)benzene
CID 58295752
2,2-Difluoro-2-(2-methylphenyl)ethan-1-amine hydrochloride
CID 122164073
1-(Isocyanomethyl)-2-(trifluoromethyl)benzene
CID 2760736

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-(2-propylphenyl)ethyl]ethanimidate?
The IUPAC name of 2,2,2-trifluoro-N-[2-(2-propylphenyl)ethyl]ethanimidate (CID 134964944) is 2,2,2-trifluoro-N-[2-(2-propylphenyl)ethyl]ethanimidate.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-(2-propylphenyl)ethyl]ethanimidate?
The canonical SMILES for 2,2,2-trifluoro-N-[2-(2-propylphenyl)ethyl]ethanimidate is CCCc1ccccc1CC/N=C(\[O-])C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[2-(2-propylphenyl)ethyl]ethanimidate?
The InChIKey is XBDFRQQABKXRLQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16F3NO/c1-2-5-10-6-3-4-7-11(10)8-9-17-12(18)13(14,15)16/h3-4,6-7H,2,5,8-9H2,1H3,(H,17,18)/p-1.
What are the key properties of 2,2,2-trifluoro-N-[2-(2-propylphenyl)ethyl]ethanimidate?
2,2,2-trifluoro-N-[2-(2-propylphenyl)ethyl]ethanimidate has a molecular weight of 258.26 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-(2-propylphenyl)ethyl]ethanimidate is sourced from PubChem (CID 134964944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).