3-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole

C13H14FNO — CID 71462180

IUPAC3-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole
SMILESFc1ccc(C2=NOC3CCCCC23)cc1
InChIInChI=1S/C13H14FNO/c14-10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)16-15-13/h5-8,11-12H,1-4H2
InChIKeyLFJGEUMJTYAGAH-UHFFFAOYSA-N
MW219.26 g/mol
LogP3.12
Rot. Bonds1

About 3-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole

3-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole (PubChem CID 71462180) has the molecular formula C13H14FNO and a molecular weight of 219.26 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole
PubChem CID71462180
Molecular FormulaC13H14FNO
Molecular Weight219.26 g/mol
Exact Mass219.11
IUPAC Name3-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole
SMILESFc1ccc(C2=NOC3CCCCC23)cc1
InChIInChI=1S/C13H14FNO/c14-10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)16-15-13/h5-8,11-12H,1-4H2
InChIKeyLFJGEUMJTYAGAH-UHFFFAOYSA-N
XLogP3.12
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-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

Related Compounds

CID 71561968
CID 71561968
CID 71561970
CID 71561970
CID 71561972
CID 71561972
CID 71449648
CID 71449648
CID 71456786
CID 71456786
CID 71456789
CID 71456789
CID 98238
CID 98238
CID 71561450
CID 71561450
CID 71561453
CID 71561453
CID 71561971
CID 71561971
CID 71562089
CID 71562089
CID 60195173
CID 60195173

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole?
The IUPAC name of 3-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole (CID 71462180) is 3-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole.
What is the SMILES notation for 3-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole?
The canonical SMILES for 3-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole is Fc1ccc(C2=NOC3CCCCC23)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole?
The InChIKey is LFJGEUMJTYAGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO/c14-10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)16-15-13/h5-8,11-12H,1-4H2.
What are the key properties of 3-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole?
3-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole has a molecular weight of 219.26 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole is sourced from PubChem (CID 71462180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).