5-(1,1-difluoroethyl)-N'-ethyl-2-methylbenzenecarboximidamide

C12H16F2N2 — CID 144678019

IUPAC5-(1,1-difluoroethyl)-N'-ethyl-2-methylbenzenecarboximidamide
SMILESCC/N=C(\N)c1cc(C(C)(F)F)ccc1C
InChIInChI=1S/C12H16F2N2/c1-4-16-11(15)10-7-9(12(3,13)14)6-5-8(10)2/h5-7H,4H2,1-3H3,(H2,15,16)
InChIKeyINPCNLMAGSOPOA-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.83
Rot. Bonds3

About 5-(1,1-difluoroethyl)-N'-ethyl-2-methylbenzenecarboximidamide

5-(1,1-difluoroethyl)-N'-ethyl-2-methylbenzenecarboximidamide (PubChem CID 144678019) has the molecular formula C12H16F2N2 and a molecular weight of 226.27 g/mol. Its IUPAC name is 5-(1,1-difluoroethyl)-N'-ethyl-2-methylbenzenecarboximidamide.

Molecular Properties

Compound Name5-(1,1-difluoroethyl)-N'-ethyl-2-methylbenzenecarboximidamide
PubChem CID144678019
Molecular FormulaC12H16F2N2
Molecular Weight226.27 g/mol
Exact Mass226.13
IUPAC Name5-(1,1-difluoroethyl)-N'-ethyl-2-methylbenzenecarboximidamide
SMILESCC/N=C(\N)c1cc(C(C)(F)F)ccc1C
InChIInChI=1S/C12H16F2N2/c1-4-16-11(15)10-7-9(12(3,13)14)6-5-8(10)2/h5-7H,4H2,1-3H3,(H2,15,16)
InChIKeyINPCNLMAGSOPOA-UHFFFAOYSA-N
XLogP2.83
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-(1,1-difluoroethyl)-N'-ethyl-2-methylbenzenecarboximidamide 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

5-(1,1-difluoroethyl)-2-hydroxy-N'-[[4-(trifluoromethyl)phenyl]methyl]benzenecarboximidamide
CID 144678459
5-(1,1-difluoroethyl)-2-methylphenol
CID 84654331
N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-ethyl-2-hydroxybenzenecarboximidamide
CID 137083359
N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-fluoro-4-methylbenzenecarboximidamide
CID 123999158
5-tert-butyl-2-methylbenzenecarbothioamide
CID 82077580
ethyl 2-[5-(1,1-difluoroethyl)-2-fluorophenyl]-2-oxoacetate
CID 117404212
2-bromo-4-(1,1-difluoroethyl)-1-methylbenzene
CID 54772269
N',2-diethyl-3-methylbenzenecarboximidamide
CID 129196541
5-(2-fluoropropan-2-yl)-2-methylbenzoic acid
CID 84666856
N'-ethyl-2-methylfuran-3-carboximidamide
CID 104790920
5-fluoro-N'-(2-methoxyethyl)-2-methylbenzenecarboximidamide
CID 63182012
3-[4-(1,1-difluoroethyl)-2-methylphenyl]propan-1-ol
CID 162574703

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoroethyl)-N'-ethyl-2-methylbenzenecarboximidamide?
The IUPAC name of 5-(1,1-difluoroethyl)-N'-ethyl-2-methylbenzenecarboximidamide (CID 144678019) is 5-(1,1-difluoroethyl)-N'-ethyl-2-methylbenzenecarboximidamide.
What is the SMILES notation for 5-(1,1-difluoroethyl)-N'-ethyl-2-methylbenzenecarboximidamide?
The canonical SMILES for 5-(1,1-difluoroethyl)-N'-ethyl-2-methylbenzenecarboximidamide is CC/N=C(\N)c1cc(C(C)(F)F)ccc1C.
What is the InChIKey of 5-(1,1-difluoroethyl)-N'-ethyl-2-methylbenzenecarboximidamide?
The InChIKey is INPCNLMAGSOPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2/c1-4-16-11(15)10-7-9(12(3,13)14)6-5-8(10)2/h5-7H,4H2,1-3H3,(H2,15,16).
What are the key properties of 5-(1,1-difluoroethyl)-N'-ethyl-2-methylbenzenecarboximidamide?
5-(1,1-difluoroethyl)-N'-ethyl-2-methylbenzenecarboximidamide has a molecular weight of 226.27 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoroethyl)-N'-ethyl-2-methylbenzenecarboximidamide is sourced from PubChem (CID 144678019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).