3-[[6-(3,5-difluorophenyl)-5-methylcyclohexa-1,3-dien-1-yl]methyl]-1,2-oxazolidine

C17H19F2NO — CID 167222694

IUPAC3-[[6-(3,5-difluorophenyl)-5-methylcyclohexa-1,3-dien-1-yl]methyl]-1,2-oxazolidine
SMILESCC1C=CC=C(CC2CCON2)C1c1cc(F)cc(F)c1
InChIInChI=1S/C17H19F2NO/c1-11-3-2-4-12(9-16-5-6-21-20-16)17(11)13-7-14(18)10-15(19)8-13/h2-4,7-8,10-11,16-17,20H,5-6,9H2,1H3
InChIKeyCHCOHZYLDBZAFL-UHFFFAOYSA-N
MW291.34 g/mol
LogP3.86
Rot. Bonds3

About 3-[[6-(3,5-difluorophenyl)-5-methylcyclohexa-1,3-dien-1-yl]methyl]-1,2-oxazolidine

3-[[6-(3,5-difluorophenyl)-5-methylcyclohexa-1,3-dien-1-yl]methyl]-1,2-oxazolidine (PubChem CID 167222694) has the molecular formula C17H19F2NO and a molecular weight of 291.34 g/mol. Its IUPAC name is 3-[[6-(3,5-difluorophenyl)-5-methylcyclohexa-1,3-dien-1-yl]methyl]-1,2-oxazolidine.

Molecular Properties

Compound Name3-[[6-(3,5-difluorophenyl)-5-methylcyclohexa-1,3-dien-1-yl]methyl]-1,2-oxazolidine
PubChem CID167222694
Molecular FormulaC17H19F2NO
Molecular Weight291.34 g/mol
Exact Mass291.14
IUPAC Name3-[[6-(3,5-difluorophenyl)-5-methylcyclohexa-1,3-dien-1-yl]methyl]-1,2-oxazolidine
SMILESCC1C=CC=C(CC2CCON2)C1c1cc(F)cc(F)c1
InChIInChI=1S/C17H19F2NO/c1-11-3-2-4-12(9-16-5-6-21-20-16)17(11)13-7-14(18)10-15(19)8-13/h2-4,7-8,10-11,16-17,20H,5-6,9H2,1H3
InChIKeyCHCOHZYLDBZAFL-UHFFFAOYSA-N
XLogP3.86
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(3,5-difluorophenyl)-5-methylcyclohexa-1,3-dien-1-yl]methyl]-1,2-oxazolidine?
The IUPAC name of 3-[[6-(3,5-difluorophenyl)-5-methylcyclohexa-1,3-dien-1-yl]methyl]-1,2-oxazolidine (CID 167222694) is 3-[[6-(3,5-difluorophenyl)-5-methylcyclohexa-1,3-dien-1-yl]methyl]-1,2-oxazolidine.
What is the SMILES notation for 3-[[6-(3,5-difluorophenyl)-5-methylcyclohexa-1,3-dien-1-yl]methyl]-1,2-oxazolidine?
The canonical SMILES for 3-[[6-(3,5-difluorophenyl)-5-methylcyclohexa-1,3-dien-1-yl]methyl]-1,2-oxazolidine is CC1C=CC=C(CC2CCON2)C1c1cc(F)cc(F)c1.
What is the InChIKey of 3-[[6-(3,5-difluorophenyl)-5-methylcyclohexa-1,3-dien-1-yl]methyl]-1,2-oxazolidine?
The InChIKey is CHCOHZYLDBZAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2NO/c1-11-3-2-4-12(9-16-5-6-21-20-16)17(11)13-7-14(18)10-15(19)8-13/h2-4,7-8,10-11,16-17,20H,5-6,9H2,1H3.
What are the key properties of 3-[[6-(3,5-difluorophenyl)-5-methylcyclohexa-1,3-dien-1-yl]methyl]-1,2-oxazolidine?
3-[[6-(3,5-difluorophenyl)-5-methylcyclohexa-1,3-dien-1-yl]methyl]-1,2-oxazolidine has a molecular weight of 291.34 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(3,5-difluorophenyl)-5-methylcyclohexa-1,3-dien-1-yl]methyl]-1,2-oxazolidine is sourced from PubChem (CID 167222694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).