2-phenyl-8-(trifluoromethyl)-3a,4,6,10b-tetrahydro-[2]benzoxepino[5,4-d][1,3]oxazole

C18H14F3NO2 — CID 177205237

IUPAC2-phenyl-8-(trifluoromethyl)-3a,4,6,10b-tetrahydro-[2]benzoxepino[5,4-d][1,3]oxazole
SMILESFC(F)(F)c1ccc2c(c1)COCC1OC(c3ccccc3)=NC21
InChIInChI=1S/C18H14F3NO2/c19-18(20,21)13-6-7-14-12(8-13)9-23-10-15-16(14)22-17(24-15)11-4-2-1-3-5-11/h1-8,15-16H,9-10H2
InChIKeyABUAQXRVLVRCBK-UHFFFAOYSA-N
MW333.31 g/mol
LogP4.12
Rot. Bonds1

About 2-phenyl-8-(trifluoromethyl)-3a,4,6,10b-tetrahydro-[2]benzoxepino[5,4-d][1,3]oxazole

2-phenyl-8-(trifluoromethyl)-3a,4,6,10b-tetrahydro-[2]benzoxepino[5,4-d][1,3]oxazole (PubChem CID 177205237) has the molecular formula C18H14F3NO2 and a molecular weight of 333.31 g/mol. Its IUPAC name is 2-phenyl-8-(trifluoromethyl)-3a,4,6,10b-tetrahydro-[2]benzoxepino[5,4-d][1,3]oxazole.

Molecular Properties

Compound Name2-phenyl-8-(trifluoromethyl)-3a,4,6,10b-tetrahydro-[2]benzoxepino[5,4-d][1,3]oxazole
PubChem CID177205237
Molecular FormulaC18H14F3NO2
Molecular Weight333.31 g/mol
Exact Mass333.10
IUPAC Name2-phenyl-8-(trifluoromethyl)-3a,4,6,10b-tetrahydro-[2]benzoxepino[5,4-d][1,3]oxazole
SMILESFC(F)(F)c1ccc2c(c1)COCC1OC(c3ccccc3)=NC21
InChIInChI=1S/C18H14F3NO2/c19-18(20,21)13-6-7-14-12(8-13)9-23-10-15-16(14)22-17(24-15)11-4-2-1-3-5-11/h1-8,15-16H,9-10H2
InChIKeyABUAQXRVLVRCBK-UHFFFAOYSA-N
XLogP4.12
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-amine
CID 115066299
2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridine
CID 115065495
N-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-amine;hydrochloride
CID 171487758
2-[4-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylic acid
CID 115066348
(3aS,6S,6aR)-6-(2-fluoropropan-2-yl)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
CID 139050906
3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-7-one
CID 13276950
2-[4-[3-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]naphthalen-1-ol
CID 176815404
(4S,5S)-5-methyl-2,4-diphenyl-4,5-dihydro-1,3-oxazole
CID 13191729
(4R,5R)-4,5-diphenyl-2-(4-phenylphenyl)-4,5-dihydro-1,3-oxazole
CID 102576068
4-(2-fluoro-1-methoxyethyl)-2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol
CID 177065063
5-oxo-4-[3-(trifluoromethyl)phenyl]morpholine-3-carboxylic acid
CID 115060460
3,4-dimethyl-7-(trifluoromethyl)-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]pyrazolo[4,3-c]quinoline-1-carboxamide
CID 170430118

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-8-(trifluoromethyl)-3a,4,6,10b-tetrahydro-[2]benzoxepino[5,4-d][1,3]oxazole?
The IUPAC name of 2-phenyl-8-(trifluoromethyl)-3a,4,6,10b-tetrahydro-[2]benzoxepino[5,4-d][1,3]oxazole (CID 177205237) is 2-phenyl-8-(trifluoromethyl)-3a,4,6,10b-tetrahydro-[2]benzoxepino[5,4-d][1,3]oxazole.
What is the SMILES notation for 2-phenyl-8-(trifluoromethyl)-3a,4,6,10b-tetrahydro-[2]benzoxepino[5,4-d][1,3]oxazole?
The canonical SMILES for 2-phenyl-8-(trifluoromethyl)-3a,4,6,10b-tetrahydro-[2]benzoxepino[5,4-d][1,3]oxazole is FC(F)(F)c1ccc2c(c1)COCC1OC(c3ccccc3)=NC21.
What is the InChIKey of 2-phenyl-8-(trifluoromethyl)-3a,4,6,10b-tetrahydro-[2]benzoxepino[5,4-d][1,3]oxazole?
The InChIKey is ABUAQXRVLVRCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO2/c19-18(20,21)13-6-7-14-12(8-13)9-23-10-15-16(14)22-17(24-15)11-4-2-1-3-5-11/h1-8,15-16H,9-10H2.
What are the key properties of 2-phenyl-8-(trifluoromethyl)-3a,4,6,10b-tetrahydro-[2]benzoxepino[5,4-d][1,3]oxazole?
2-phenyl-8-(trifluoromethyl)-3a,4,6,10b-tetrahydro-[2]benzoxepino[5,4-d][1,3]oxazole has a molecular weight of 333.31 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-8-(trifluoromethyl)-3a,4,6,10b-tetrahydro-[2]benzoxepino[5,4-d][1,3]oxazole is sourced from PubChem (CID 177205237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).