(propan-2-ylideneamino) N-[4-(trifluoromethyl)phenyl]carbamate

C11H11F3N2O2 — CID 2726403

IUPAC(propan-2-ylideneamino) N-[4-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)=NOC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H11F3N2O2/c1-7(2)16-18-10(17)15-9-5-3-8(4-6-9)11(12,13)14/h3-6H,1-2H3,(H,15,17)
InChIKeyJWPIVBACZLENLH-UHFFFAOYSA-N
MW260.22 g/mol
LogP3.65
Rot. Bonds2

About (propan-2-ylideneamino) N-[4-(trifluoromethyl)phenyl]carbamate

(propan-2-ylideneamino) N-[4-(trifluoromethyl)phenyl]carbamate (PubChem CID 2726403) has the molecular formula C11H11F3N2O2 and a molecular weight of 260.22 g/mol. Its IUPAC name is (propan-2-ylideneamino) N-[4-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name(propan-2-ylideneamino) N-[4-(trifluoromethyl)phenyl]carbamate
PubChem CID2726403
Molecular FormulaC11H11F3N2O2
Molecular Weight260.22 g/mol
Exact Mass260.08
IUPAC Name(propan-2-ylideneamino) N-[4-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)=NOC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H11F3N2O2/c1-7(2)16-18-10(17)15-9-5-3-8(4-6-9)11(12,13)14/h3-6H,1-2H3,(H,15,17)
InChIKeyJWPIVBACZLENLH-UHFFFAOYSA-N
XLogP3.65
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.22
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 (propan-2-ylideneamino) N-[4-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of (propan-2-ylideneamino) N-[4-(trifluoromethyl)phenyl]carbamate (CID 2726403) is (propan-2-ylideneamino) N-[4-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for (propan-2-ylideneamino) N-[4-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for (propan-2-ylideneamino) N-[4-(trifluoromethyl)phenyl]carbamate is CC(C)=NOC(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (propan-2-ylideneamino) N-[4-(trifluoromethyl)phenyl]carbamate?
The InChIKey is JWPIVBACZLENLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O2/c1-7(2)16-18-10(17)15-9-5-3-8(4-6-9)11(12,13)14/h3-6H,1-2H3,(H,15,17).
What are the key properties of (propan-2-ylideneamino) N-[4-(trifluoromethyl)phenyl]carbamate?
(propan-2-ylideneamino) N-[4-(trifluoromethyl)phenyl]carbamate has a molecular weight of 260.22 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (propan-2-ylideneamino) N-[4-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 2726403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).