3-[[4-(trifluoromethyl)phenyl]methyl]-2H-1,4-benzoxazine

C16H12F3NO — CID 118982278

IUPAC3-[[4-(trifluoromethyl)phenyl]methyl]-2H-1,4-benzoxazine
SMILESFC(F)(F)c1ccc(CC2=Nc3ccccc3OC2)cc1
InChIInChI=1S/C16H12F3NO/c17-16(18,19)12-7-5-11(6-8-12)9-13-10-21-15-4-2-1-3-14(15)20-13/h1-8H,9-10H2
InChIKeyOCRZLRNMJWKGOH-UHFFFAOYSA-N
MW291.27 g/mol
LogP4.41
Rot. Bonds2

About 3-[[4-(trifluoromethyl)phenyl]methyl]-2H-1,4-benzoxazine

3-[[4-(trifluoromethyl)phenyl]methyl]-2H-1,4-benzoxazine (PubChem CID 118982278) has the molecular formula C16H12F3NO and a molecular weight of 291.27 g/mol. Its IUPAC name is 3-[[4-(trifluoromethyl)phenyl]methyl]-2H-1,4-benzoxazine.

Molecular Properties

Compound Name3-[[4-(trifluoromethyl)phenyl]methyl]-2H-1,4-benzoxazine
PubChem CID118982278
Molecular FormulaC16H12F3NO
Molecular Weight291.27 g/mol
Exact Mass291.09
IUPAC Name3-[[4-(trifluoromethyl)phenyl]methyl]-2H-1,4-benzoxazine
SMILESFC(F)(F)c1ccc(CC2=Nc3ccccc3OC2)cc1
InChIInChI=1S/C16H12F3NO/c17-16(18,19)12-7-5-11(6-8-12)9-13-10-21-15-4-2-1-3-14(15)20-13/h1-8H,9-10H2
InChIKeyOCRZLRNMJWKGOH-UHFFFAOYSA-N
XLogP4.41
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]benzene
CID 18412167
1-tert-butyl-4-[[4-(trifluoromethyl)phenyl]methyl]benzene
CID 20719271
1-[4-(trifluoromethyl)phenyl]-N,N-bis(trimethylsilyl)methanamine
CID 100995079
2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroinden-2-amine
CID 62619932
2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole
CID 141472105
1-fluoro-3-[[4-(trifluoromethyl)phenyl]methyl]benzene
CID 134862529
6-chloro-9-(trifluoromethyl)benzo[b][1,4]benzoxazepine
CID 67007246
dimethyl-phenyl-[[4-(trifluoromethyl)phenyl]methoxy]silane
CID 86031671
N,N,N',N'-tetrakis[[4-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine
CID 139171038
2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazole
CID 163697697
1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]benzene
CID 129029518
2-phenyl-5-[[4-(trifluoromethyl)phenyl]methyl]thiophene
CID 151107275

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(trifluoromethyl)phenyl]methyl]-2H-1,4-benzoxazine?
The IUPAC name of 3-[[4-(trifluoromethyl)phenyl]methyl]-2H-1,4-benzoxazine (CID 118982278) is 3-[[4-(trifluoromethyl)phenyl]methyl]-2H-1,4-benzoxazine.
What is the SMILES notation for 3-[[4-(trifluoromethyl)phenyl]methyl]-2H-1,4-benzoxazine?
The canonical SMILES for 3-[[4-(trifluoromethyl)phenyl]methyl]-2H-1,4-benzoxazine is FC(F)(F)c1ccc(CC2=Nc3ccccc3OC2)cc1.
What is the InChIKey of 3-[[4-(trifluoromethyl)phenyl]methyl]-2H-1,4-benzoxazine?
The InChIKey is OCRZLRNMJWKGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO/c17-16(18,19)12-7-5-11(6-8-12)9-13-10-21-15-4-2-1-3-14(15)20-13/h1-8H,9-10H2.
What are the key properties of 3-[[4-(trifluoromethyl)phenyl]methyl]-2H-1,4-benzoxazine?
3-[[4-(trifluoromethyl)phenyl]methyl]-2H-1,4-benzoxazine has a molecular weight of 291.27 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(trifluoromethyl)phenyl]methyl]-2H-1,4-benzoxazine is sourced from PubChem (CID 118982278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).