N-ethyl-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]nitrous amide

C12H15F3N2O — CID 101196224

IUPACN-ethyl-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]nitrous amide
SMILESCCN(N=O)C(C)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H15F3N2O/c1-3-17(16-18)9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9H,3,7H2,1-2H3
InChIKeyJVGWNJLSTCQSCZ-UHFFFAOYSA-N
MW260.26 g/mol
LogP3.64
Rot. Bonds5

About N-ethyl-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]nitrous amide

N-ethyl-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]nitrous amide (PubChem CID 101196224) has the molecular formula C12H15F3N2O and a molecular weight of 260.26 g/mol. Its IUPAC name is N-ethyl-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]nitrous amide.

Molecular Properties

Compound NameN-ethyl-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]nitrous amide
PubChem CID101196224
Molecular FormulaC12H15F3N2O
Molecular Weight260.26 g/mol
Exact Mass260.11
IUPAC NameN-ethyl-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]nitrous amide
SMILESCCN(N=O)C(C)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H15F3N2O/c1-3-17(16-18)9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9H,3,7H2,1-2H3
InChIKeyJVGWNJLSTCQSCZ-UHFFFAOYSA-N
XLogP3.64
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]nitrous amide?
The IUPAC name of N-ethyl-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]nitrous amide (CID 101196224) is N-ethyl-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]nitrous amide.
What is the SMILES notation for N-ethyl-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]nitrous amide?
The canonical SMILES for N-ethyl-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]nitrous amide is CCN(N=O)C(C)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-ethyl-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]nitrous amide?
The InChIKey is JVGWNJLSTCQSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O/c1-3-17(16-18)9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9H,3,7H2,1-2H3.
What are the key properties of N-ethyl-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]nitrous amide?
N-ethyl-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]nitrous amide has a molecular weight of 260.26 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]nitrous amide is sourced from PubChem (CID 101196224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).