4,4-difluoro-3-methyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazole

C8H11F2NO — CID 90022048

IUPAC4,4-difluoro-3-methyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazole
SMILESCC1=NOC2CCCC(F)(F)C12
InChIInChI=1S/C8H11F2NO/c1-5-7-6(12-11-5)3-2-4-8(7,9)10/h6-7H,2-4H2,1H3
InChIKeyOFECEKFDNSJQJS-UHFFFAOYSA-N
MW175.18 g/mol
LogP2.20
Rot. Bonds

About 4,4-difluoro-3-methyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazole

4,4-difluoro-3-methyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazole (PubChem CID 90022048) has the molecular formula C8H11F2NO and a molecular weight of 175.18 g/mol. Its IUPAC name is 4,4-difluoro-3-methyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazole.

Molecular Properties

Compound Name4,4-difluoro-3-methyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazole
PubChem CID90022048
Molecular FormulaC8H11F2NO
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Name4,4-difluoro-3-methyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazole
SMILESCC1=NOC2CCCC(F)(F)C12
InChIInChI=1S/C8H11F2NO/c1-5-7-6(12-11-5)3-2-4-8(7,9)10/h6-7H,2-4H2,1H3
InChIKeyOFECEKFDNSJQJS-UHFFFAOYSA-N
XLogP2.20
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Launch Full Analysis

Related Compounds

3-Cyclohexyl-5-(fluoromethyl)-4,5-dihydro-1,2-oxazole
CID 148787429
(3aR,7aR)-4,4-difluoro-3-methyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazole
CID 90022047
5,5-difluoro-3a,4,6,7-tetrahydro-3H-2,1-benzoxazole
CID 139530189
(3aR,7aR)-4,4-difluoro-3-methyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazole;3-methyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole
CID 161834333
3-Methyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole
CID 13140193
3-Tert-butyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole
CID 13301165
3-Ethyl-3,3a,4,5,6,7-hexahydro-2,1-benzoxazole
CID 57590427
3,4-Dimethyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole
CID 89589409
3,5-Dimethyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole
CID 89747967
3-Methyl-7-propyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole
CID 90851151
7-Ethyl-3-methyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole
CID 91215815
3-Propan-2-yl-7-propyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole
CID 91524676

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-3-methyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazole?
The IUPAC name of 4,4-difluoro-3-methyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazole (CID 90022048) is 4,4-difluoro-3-methyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazole.
What is the SMILES notation for 4,4-difluoro-3-methyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazole?
The canonical SMILES for 4,4-difluoro-3-methyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazole is CC1=NOC2CCCC(F)(F)C12.
What is the InChIKey of 4,4-difluoro-3-methyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazole?
The InChIKey is OFECEKFDNSJQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2NO/c1-5-7-6(12-11-5)3-2-4-8(7,9)10/h6-7H,2-4H2,1H3.
What are the key properties of 4,4-difluoro-3-methyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazole?
4,4-difluoro-3-methyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazole has a molecular weight of 175.18 g/mol, XLogP of 2.20, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3-methyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazole is sourced from PubChem (CID 90022048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).