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

C8H11F2NO — CID 90022047

IUPAC(3aR,7aR)-4,4-difluoro-3-methyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazole
SMILESCC1=NO[C@@H]2CCCC(F)(F)[C@H]12
InChIInChI=1S/C8H11F2NO/c1-5-7-6(12-11-5)3-2-4-8(7,9)10/h6-7H,2-4H2,1H3/t6-,7-/m1/s1
InChIKeyOFECEKFDNSJQJS-RNFRBKRXSA-N
MW175.18 g/mol
LogP2.20
Rot. Bonds

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

(3aR,7aR)-4,4-difluoro-3-methyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazole (PubChem CID 90022047) has the molecular formula C8H11F2NO and a molecular weight of 175.18 g/mol. Its IUPAC name is (3aR,7aR)-4,4-difluoro-3-methyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazole.

Molecular Properties

Compound Name(3aR,7aR)-4,4-difluoro-3-methyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazole
PubChem CID90022047
Molecular FormulaC8H11F2NO
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Name(3aR,7aR)-4,4-difluoro-3-methyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazole
SMILESCC1=NO[C@@H]2CCCC(F)(F)[C@H]12
InChIInChI=1S/C8H11F2NO/c1-5-7-6(12-11-5)3-2-4-8(7,9)10/h6-7H,2-4H2,1H3/t6-,7-/m1/s1
InChIKeyOFECEKFDNSJQJS-RNFRBKRXSA-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

Analyze (3aR,7aR)-4,4-difluoro-3-methyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-4,4-difluoro-3-methyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazole?
The IUPAC name of (3aR,7aR)-4,4-difluoro-3-methyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazole (CID 90022047) is (3aR,7aR)-4,4-difluoro-3-methyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazole.
What is the SMILES notation for (3aR,7aR)-4,4-difluoro-3-methyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazole?
The canonical SMILES for (3aR,7aR)-4,4-difluoro-3-methyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazole is CC1=NO[C@@H]2CCCC(F)(F)[C@H]12.
What is the InChIKey of (3aR,7aR)-4,4-difluoro-3-methyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazole?
The InChIKey is OFECEKFDNSJQJS-RNFRBKRXSA-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/t6-,7-/m1/s1.
What are the key properties of (3aR,7aR)-4,4-difluoro-3-methyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazole?
(3aR,7aR)-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 (3aR,7aR)-4,4-difluoro-3-methyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazole is sourced from PubChem (CID 90022047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).