N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-4-(trifluoromethyl)pyridine-2-carboximidamide;ethane

C18H20F5N3 — CID 144678118

IUPACN'-[[4-(1,1-difluoroethyl)phenyl]methyl]-4-(trifluoromethyl)pyridine-2-carboximidamide;ethane
SMILESCC.CC(F)(F)c1ccc(C/N=C(\N)c2cc(C(F)(F)F)ccn2)cc1
InChIInChI=1S/C16H14F5N3.C2H6/c1-15(17,18)11-4-2-10(3-5-11)9-24-14(22)13-8-12(6-7-23-13)16(19,20)21;1-2/h2-8H,9H2,1H3,(H2,22,24);1-2H3
InChIKeyHXMRMPLQNOHRDV-UHFFFAOYSA-N
MW373.37 g/mol
LogP5.14
Rot. Bonds4

About N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-4-(trifluoromethyl)pyridine-2-carboximidamide;ethane

N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-4-(trifluoromethyl)pyridine-2-carboximidamide;ethane (PubChem CID 144678118) has the molecular formula C18H20F5N3 and a molecular weight of 373.37 g/mol. Its IUPAC name is N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-4-(trifluoromethyl)pyridine-2-carboximidamide;ethane.

Molecular Properties

Compound NameN'-[[4-(1,1-difluoroethyl)phenyl]methyl]-4-(trifluoromethyl)pyridine-2-carboximidamide;ethane
PubChem CID144678118
Molecular FormulaC18H20F5N3
Molecular Weight373.37 g/mol
Exact Mass373.16
IUPAC NameN'-[[4-(1,1-difluoroethyl)phenyl]methyl]-4-(trifluoromethyl)pyridine-2-carboximidamide;ethane
SMILESCC.CC(F)(F)c1ccc(C/N=C(\N)c2cc(C(F)(F)F)ccn2)cc1
InChIInChI=1S/C16H14F5N3.C2H6/c1-15(17,18)11-4-2-10(3-5-11)9-24-14(22)13-8-12(6-7-23-13)16(19,20)21;1-2/h2-8H,9H2,1H3,(H2,22,24);1-2H3
InChIKeyHXMRMPLQNOHRDV-UHFFFAOYSA-N
XLogP5.14
TPSA51.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.37
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-4-(trifluoromethyl)pyridine-2-carboximidamide;ethane?
The IUPAC name of N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-4-(trifluoromethyl)pyridine-2-carboximidamide;ethane (CID 144678118) is N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-4-(trifluoromethyl)pyridine-2-carboximidamide;ethane.
What is the SMILES notation for N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-4-(trifluoromethyl)pyridine-2-carboximidamide;ethane?
The canonical SMILES for N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-4-(trifluoromethyl)pyridine-2-carboximidamide;ethane is CC.CC(F)(F)c1ccc(C/N=C(\N)c2cc(C(F)(F)F)ccn2)cc1.
What is the InChIKey of N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-4-(trifluoromethyl)pyridine-2-carboximidamide;ethane?
The InChIKey is HXMRMPLQNOHRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F5N3.C2H6/c1-15(17,18)11-4-2-10(3-5-11)9-24-14(22)13-8-12(6-7-23-13)16(19,20)21;1-2/h2-8H,9H2,1H3,(H2,22,24);1-2H3.
What are the key properties of N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-4-(trifluoromethyl)pyridine-2-carboximidamide;ethane?
N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-4-(trifluoromethyl)pyridine-2-carboximidamide;ethane has a molecular weight of 373.37 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-4-(trifluoromethyl)pyridine-2-carboximidamide;ethane is sourced from PubChem (CID 144678118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).