2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,3]oxazolo[4,5-h][3]benzazepine

C12H11F3N2O — CID 59150536

IUPAC2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,3]oxazolo[4,5-h][3]benzazepine
SMILESFC(F)(F)c1nc2cc3c(cc2o1)CCNCC3
InChIInChI=1S/C12H11F3N2O/c13-12(14,15)11-17-9-5-7-1-3-16-4-2-8(7)6-10(9)18-11/h5-6,16H,1-4H2
InChIKeyPGVZLDXHGKKKAK-UHFFFAOYSA-N
MW256.23 g/mol
LogP2.53
Rot. Bonds

About 2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,3]oxazolo[4,5-h][3]benzazepine

2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,3]oxazolo[4,5-h][3]benzazepine (PubChem CID 59150536) has the molecular formula C12H11F3N2O and a molecular weight of 256.23 g/mol. Its IUPAC name is 2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,3]oxazolo[4,5-h][3]benzazepine.

Molecular Properties

Compound Name2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,3]oxazolo[4,5-h][3]benzazepine
PubChem CID59150536
Molecular FormulaC12H11F3N2O
Molecular Weight256.23 g/mol
Exact Mass256.08
IUPAC Name2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,3]oxazolo[4,5-h][3]benzazepine
SMILESFC(F)(F)c1nc2cc3c(cc2o1)CCNCC3
InChIInChI=1S/C12H11F3N2O/c13-12(14,15)11-17-9-5-7-1-3-16-4-2-8(7)6-10(9)18-11/h5-6,16H,1-4H2
InChIKeyPGVZLDXHGKKKAK-UHFFFAOYSA-N
XLogP2.53
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,3]oxazolo[4,5-h][3]benzazepine?
The IUPAC name of 2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,3]oxazolo[4,5-h][3]benzazepine (CID 59150536) is 2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,3]oxazolo[4,5-h][3]benzazepine.
What is the SMILES notation for 2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,3]oxazolo[4,5-h][3]benzazepine?
The canonical SMILES for 2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,3]oxazolo[4,5-h][3]benzazepine is FC(F)(F)c1nc2cc3c(cc2o1)CCNCC3.
What is the InChIKey of 2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,3]oxazolo[4,5-h][3]benzazepine?
The InChIKey is PGVZLDXHGKKKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O/c13-12(14,15)11-17-9-5-7-1-3-16-4-2-8(7)6-10(9)18-11/h5-6,16H,1-4H2.
What are the key properties of 2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,3]oxazolo[4,5-h][3]benzazepine?
2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,3]oxazolo[4,5-h][3]benzazepine has a molecular weight of 256.23 g/mol, XLogP of 2.53, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,3]oxazolo[4,5-h][3]benzazepine is sourced from PubChem (CID 59150536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).