3-propan-2-yl-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazine

C13H16F3NO — CID 70120280

IUPAC3-propan-2-yl-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazine
SMILESCC(C)C1COc2ccccc2N1CC(F)(F)F
InChIInChI=1S/C13H16F3NO/c1-9(2)11-7-18-12-6-4-3-5-10(12)17(11)8-13(14,15)16/h3-6,9,11H,7-8H2,1-2H3
InChIKeyKTGNHLSPZPRDDN-UHFFFAOYSA-N
MW259.27 g/mol
LogP3.47
Rot. Bonds2

About 3-propan-2-yl-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazine

3-propan-2-yl-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 70120280) has the molecular formula C13H16F3NO and a molecular weight of 259.27 g/mol. Its IUPAC name is 3-propan-2-yl-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name3-propan-2-yl-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazine
PubChem CID70120280
Molecular FormulaC13H16F3NO
Molecular Weight259.27 g/mol
Exact Mass259.12
IUPAC Name3-propan-2-yl-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazine
SMILESCC(C)C1COc2ccccc2N1CC(F)(F)F
InChIInChI=1S/C13H16F3NO/c1-9(2)11-7-18-12-6-4-3-5-10(12)17(11)8-13(14,15)16/h3-6,9,11H,7-8H2,1-2H3
InChIKeyKTGNHLSPZPRDDN-UHFFFAOYSA-N
XLogP3.47
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 3-propan-2-yl-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazine (CID 70120280) is 3-propan-2-yl-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 3-propan-2-yl-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 3-propan-2-yl-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazine is CC(C)C1COc2ccccc2N1CC(F)(F)F.
What is the InChIKey of 3-propan-2-yl-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazine?
The InChIKey is KTGNHLSPZPRDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO/c1-9(2)11-7-18-12-6-4-3-5-10(12)17(11)8-13(14,15)16/h3-6,9,11H,7-8H2,1-2H3.
What are the key properties of 3-propan-2-yl-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazine?
3-propan-2-yl-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 259.27 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 70120280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).