(3aS)-4,4-difluoro-3a-phenyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole

C16H13F2NO — CID 134944866

IUPAC(3aS)-4,4-difluoro-3a-phenyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole
SMILESFC1(F)c2ccccc2N2CCO[C@]21c1ccccc1
InChIInChI=1S/C16H13F2NO/c17-15(18)13-8-4-5-9-14(13)19-10-11-20-16(15,19)12-6-2-1-3-7-12/h1-9H,10-11H2/t16-/m0/s1
InChIKeyHTRCKKOHOPMSRD-INIZCTEOSA-N
MW273.28 g/mol
LogP3.48
Rot. Bonds1

About (3aS)-4,4-difluoro-3a-phenyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole

(3aS)-4,4-difluoro-3a-phenyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole (PubChem CID 134944866) has the molecular formula C16H13F2NO and a molecular weight of 273.28 g/mol. Its IUPAC name is (3aS)-4,4-difluoro-3a-phenyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole.

Molecular Properties

Compound Name(3aS)-4,4-difluoro-3a-phenyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole
PubChem CID134944866
Molecular FormulaC16H13F2NO
Molecular Weight273.28 g/mol
Exact Mass273.10
IUPAC Name(3aS)-4,4-difluoro-3a-phenyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole
SMILESFC1(F)c2ccccc2N2CCO[C@]21c1ccccc1
InChIInChI=1S/C16H13F2NO/c17-15(18)13-8-4-5-9-14(13)19-10-11-20-16(15,19)12-6-2-1-3-7-12/h1-9H,10-11H2/t16-/m0/s1
InChIKeyHTRCKKOHOPMSRD-INIZCTEOSA-N
XLogP3.48
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS)-4,4-difluoro-3a-phenyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole?
The IUPAC name of (3aS)-4,4-difluoro-3a-phenyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole (CID 134944866) is (3aS)-4,4-difluoro-3a-phenyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole.
What is the SMILES notation for (3aS)-4,4-difluoro-3a-phenyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole?
The canonical SMILES for (3aS)-4,4-difluoro-3a-phenyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole is FC1(F)c2ccccc2N2CCO[C@]21c1ccccc1.
What is the InChIKey of (3aS)-4,4-difluoro-3a-phenyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole?
The InChIKey is HTRCKKOHOPMSRD-INIZCTEOSA-N. The full InChI is InChI=1S/C16H13F2NO/c17-15(18)13-8-4-5-9-14(13)19-10-11-20-16(15,19)12-6-2-1-3-7-12/h1-9H,10-11H2/t16-/m0/s1.
What are the key properties of (3aS)-4,4-difluoro-3a-phenyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole?
(3aS)-4,4-difluoro-3a-phenyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole has a molecular weight of 273.28 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-4,4-difluoro-3a-phenyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole is sourced from PubChem (CID 134944866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).