4-(difluoromethyl)-4-(3-fluoro-2-methylphenyl)-2-oxa-3-azabicyclo[3.1.0]hexane

C12H12F3NO — CID 90389378

IUPAC4-(difluoromethyl)-4-(3-fluoro-2-methylphenyl)-2-oxa-3-azabicyclo[3.1.0]hexane
SMILESCc1c(F)cccc1C1(C(F)F)NOC2CC21
InChIInChI=1S/C12H12F3NO/c1-6-7(3-2-4-9(6)13)12(11(14)15)8-5-10(8)17-16-12/h2-4,8,10-11,16H,5H2,1H3
InChIKeyUBKKQQIXIQDLQE-UHFFFAOYSA-N
MW243.23 g/mol
LogP2.52
Rot. Bonds2

About 4-(difluoromethyl)-4-(3-fluoro-2-methylphenyl)-2-oxa-3-azabicyclo[3.1.0]hexane

4-(difluoromethyl)-4-(3-fluoro-2-methylphenyl)-2-oxa-3-azabicyclo[3.1.0]hexane (PubChem CID 90389378) has the molecular formula C12H12F3NO and a molecular weight of 243.23 g/mol. Its IUPAC name is 4-(difluoromethyl)-4-(3-fluoro-2-methylphenyl)-2-oxa-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name4-(difluoromethyl)-4-(3-fluoro-2-methylphenyl)-2-oxa-3-azabicyclo[3.1.0]hexane
PubChem CID90389378
Molecular FormulaC12H12F3NO
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name4-(difluoromethyl)-4-(3-fluoro-2-methylphenyl)-2-oxa-3-azabicyclo[3.1.0]hexane
SMILESCc1c(F)cccc1C1(C(F)F)NOC2CC21
InChIInChI=1S/C12H12F3NO/c1-6-7(3-2-4-9(6)13)12(11(14)15)8-5-10(8)17-16-12/h2-4,8,10-11,16H,5H2,1H3
InChIKeyUBKKQQIXIQDLQE-UHFFFAOYSA-N
XLogP2.52
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-4-(3-fluoro-2-methylphenyl)-2-oxa-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 4-(difluoromethyl)-4-(3-fluoro-2-methylphenyl)-2-oxa-3-azabicyclo[3.1.0]hexane (CID 90389378) is 4-(difluoromethyl)-4-(3-fluoro-2-methylphenyl)-2-oxa-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 4-(difluoromethyl)-4-(3-fluoro-2-methylphenyl)-2-oxa-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 4-(difluoromethyl)-4-(3-fluoro-2-methylphenyl)-2-oxa-3-azabicyclo[3.1.0]hexane is Cc1c(F)cccc1C1(C(F)F)NOC2CC21.
What is the InChIKey of 4-(difluoromethyl)-4-(3-fluoro-2-methylphenyl)-2-oxa-3-azabicyclo[3.1.0]hexane?
The InChIKey is UBKKQQIXIQDLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO/c1-6-7(3-2-4-9(6)13)12(11(14)15)8-5-10(8)17-16-12/h2-4,8,10-11,16H,5H2,1H3.
What are the key properties of 4-(difluoromethyl)-4-(3-fluoro-2-methylphenyl)-2-oxa-3-azabicyclo[3.1.0]hexane?
4-(difluoromethyl)-4-(3-fluoro-2-methylphenyl)-2-oxa-3-azabicyclo[3.1.0]hexane has a molecular weight of 243.23 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-4-(3-fluoro-2-methylphenyl)-2-oxa-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 90389378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).