(3R)-3-phenyl-5,7-bis(trifluoromethyl)-2,3-dihydro-1,4-oxazepine

C13H9F6NO — CID 11573147

IUPAC(3R)-3-phenyl-5,7-bis(trifluoromethyl)-2,3-dihydro-1,4-oxazepine
SMILESFC(F)(F)C1=CC(C(F)(F)F)=N[C@H](c2ccccc2)CO1
InChIInChI=1S/C13H9F6NO/c14-12(15,16)10-6-11(13(17,18)19)21-7-9(20-10)8-4-2-1-3-5-8/h1-6,9H,7H2/t9-/m0/s1
InChIKeyIUIUEPDIYXIMDT-VIFPVBQESA-N
MW309.21 g/mol
LogP4.21
Rot. Bonds1

About (3R)-3-phenyl-5,7-bis(trifluoromethyl)-2,3-dihydro-1,4-oxazepine

(3R)-3-phenyl-5,7-bis(trifluoromethyl)-2,3-dihydro-1,4-oxazepine (PubChem CID 11573147) has the molecular formula C13H9F6NO and a molecular weight of 309.21 g/mol. Its IUPAC name is (3R)-3-phenyl-5,7-bis(trifluoromethyl)-2,3-dihydro-1,4-oxazepine.

Molecular Properties

Compound Name(3R)-3-phenyl-5,7-bis(trifluoromethyl)-2,3-dihydro-1,4-oxazepine
PubChem CID11573147
Molecular FormulaC13H9F6NO
Molecular Weight309.21 g/mol
Exact Mass309.06
IUPAC Name(3R)-3-phenyl-5,7-bis(trifluoromethyl)-2,3-dihydro-1,4-oxazepine
SMILESFC(F)(F)C1=CC(C(F)(F)F)=N[C@H](c2ccccc2)CO1
InChIInChI=1S/C13H9F6NO/c14-12(15,16)10-6-11(13(17,18)19)21-7-9(20-10)8-4-2-1-3-5-8/h1-6,9H,7H2/t9-/m0/s1
InChIKeyIUIUEPDIYXIMDT-VIFPVBQESA-N
XLogP4.21
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3R)-3-phenyl-5,7-bis(trifluoromethyl)-2,3-dihydro-1,4-oxazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-4-Benzyl-2-(heptafluoropropyl)-4,5-dihydro-1,3-oxazole
CID 72942282
2,2,2-trifluoro-N-[(1R)-2-methoxy-1-phenylethyl]ethanimine
CID 11229989
(4R)-4-phenyl-2-(4,4,4-trifluoro-3-methylbutyl)-4,5-dihydro-1,3-oxazole
CID 134858563
4-Phenyl-2-(trifluoromethyl)-4,5-dihydro-1,3-oxazole
CID 154720158
(4R)-2-methyl-4-phenyl-4,5-dihydro-1,3-oxazole
CID 10931742
(4S)-2-methyl-4-phenyl-4,5-dihydro-1,3-oxazole
CID 15619834
(4S)-2-ethyl-4-phenyl-4,5-dihydro-1,3-oxazole
CID 102475498
[1-Azido-2-(2,2,2-trifluoroethoxy)ethyl]benzene
CID 58187056
2-(1,1,1,3,3,3-Hexafluoropropan-2-yloxy)-1-phenylethanamine
CID 89857026
(S)-N-(2,2,2-Trifluoroethylidene)-1-phenyl-2-ethoxyethanamine
CID 102104027
2-(Bromodifluoromethyl)-4beta-phenyl-2-oxazoline
CID 102448792
(4S)-2-(Trifluoromethyl)-4-phenyl-2-oxazoline
CID 102448796

Frequently Asked Questions

What is the IUPAC name of (3R)-3-phenyl-5,7-bis(trifluoromethyl)-2,3-dihydro-1,4-oxazepine?
The IUPAC name of (3R)-3-phenyl-5,7-bis(trifluoromethyl)-2,3-dihydro-1,4-oxazepine (CID 11573147) is (3R)-3-phenyl-5,7-bis(trifluoromethyl)-2,3-dihydro-1,4-oxazepine.
What is the SMILES notation for (3R)-3-phenyl-5,7-bis(trifluoromethyl)-2,3-dihydro-1,4-oxazepine?
The canonical SMILES for (3R)-3-phenyl-5,7-bis(trifluoromethyl)-2,3-dihydro-1,4-oxazepine is FC(F)(F)C1=CC(C(F)(F)F)=N[C@H](c2ccccc2)CO1.
What is the InChIKey of (3R)-3-phenyl-5,7-bis(trifluoromethyl)-2,3-dihydro-1,4-oxazepine?
The InChIKey is IUIUEPDIYXIMDT-VIFPVBQESA-N. The full InChI is InChI=1S/C13H9F6NO/c14-12(15,16)10-6-11(13(17,18)19)21-7-9(20-10)8-4-2-1-3-5-8/h1-6,9H,7H2/t9-/m0/s1.
What are the key properties of (3R)-3-phenyl-5,7-bis(trifluoromethyl)-2,3-dihydro-1,4-oxazepine?
(3R)-3-phenyl-5,7-bis(trifluoromethyl)-2,3-dihydro-1,4-oxazepine has a molecular weight of 309.21 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-phenyl-5,7-bis(trifluoromethyl)-2,3-dihydro-1,4-oxazepine is sourced from PubChem (CID 11573147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).