(3S,4R)-6-(4-chloro-2,6-difluorophenyl)-4-fluoro-1-oxa-6-azaspiro[2.5]octane

C12H11ClF3NO — CID 118905081

IUPAC(3S,4R)-6-(4-chloro-2,6-difluorophenyl)-4-fluoro-1-oxa-6-azaspiro[2.5]octane
SMILESFc1cc(Cl)cc(F)c1N1CC[C@]2(CO2)[C@H](F)C1
InChIInChI=1S/C12H11ClF3NO/c13-7-3-8(14)11(9(15)4-7)17-2-1-12(6-18-12)10(16)5-17/h3-4,10H,1-2,5-6H2/t10-,12+/m1/s1
InChIKeyMCOGTPNZQOAPGV-PWSUYJOCSA-N
MW277.67 g/mol
LogP2.94
Rot. Bonds1

About (3S,4R)-6-(4-chloro-2,6-difluorophenyl)-4-fluoro-1-oxa-6-azaspiro[2.5]octane

(3S,4R)-6-(4-chloro-2,6-difluorophenyl)-4-fluoro-1-oxa-6-azaspiro[2.5]octane (PubChem CID 118905081) has the molecular formula C12H11ClF3NO and a molecular weight of 277.67 g/mol. Its IUPAC name is (3S,4R)-6-(4-chloro-2,6-difluorophenyl)-4-fluoro-1-oxa-6-azaspiro[2.5]octane.

Molecular Properties

Compound Name(3S,4R)-6-(4-chloro-2,6-difluorophenyl)-4-fluoro-1-oxa-6-azaspiro[2.5]octane
PubChem CID118905081
Molecular FormulaC12H11ClF3NO
Molecular Weight277.67 g/mol
Exact Mass277.05
IUPAC Name(3S,4R)-6-(4-chloro-2,6-difluorophenyl)-4-fluoro-1-oxa-6-azaspiro[2.5]octane
SMILESFc1cc(Cl)cc(F)c1N1CC[C@]2(CO2)[C@H](F)C1
InChIInChI=1S/C12H11ClF3NO/c13-7-3-8(14)11(9(15)4-7)17-2-1-12(6-18-12)10(16)5-17/h3-4,10H,1-2,5-6H2/t10-,12+/m1/s1
InChIKeyMCOGTPNZQOAPGV-PWSUYJOCSA-N
XLogP2.94
TPSA15.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.67
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-6-(4-chloro-2,6-difluorophenyl)-4-[(4-methoxyphenyl)methoxy]-1-oxa-6-azaspiro[2.5]octane
CID 118903988
6-(2,4-dichloro-6-fluorophenyl)-1-oxa-6-azaspiro[2.5]octane
CID 118904876
1-(4-chloro-2,6-difluorophenyl)pyrrolidine
CID 168512042
1-(4-chloro-2,6-difluorophenyl)-3,6-dihydro-2H-pyridine
CID 175450154
(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-4-[[4-chloro-3-(hydroxymethyl)phenoxy]methyl]piperidine-3,4-diol
CID 137370276
2-[2-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-5-fluorophenyl]acetic acid
CID 137369911
8-bromo-5-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one
CID 118904960
5-[[1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one
CID 118904827
5-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one
CID 118904023
(3R,4R)-4-[(2-amino-4-chloro-1,3-benzothiazol-7-yl)oxymethyl]-1-(4-chloro-2,6-difluorophenyl)piperidine-3,4-diol
CID 137370044
5-[[(3R,4R)-1-(2,4-dichloro-6-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 118904605
8-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-4H-1,4-benzothiazin-3-one
CID 137382909

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-6-(4-chloro-2,6-difluorophenyl)-4-fluoro-1-oxa-6-azaspiro[2.5]octane?
The IUPAC name of (3S,4R)-6-(4-chloro-2,6-difluorophenyl)-4-fluoro-1-oxa-6-azaspiro[2.5]octane (CID 118905081) is (3S,4R)-6-(4-chloro-2,6-difluorophenyl)-4-fluoro-1-oxa-6-azaspiro[2.5]octane.
What is the SMILES notation for (3S,4R)-6-(4-chloro-2,6-difluorophenyl)-4-fluoro-1-oxa-6-azaspiro[2.5]octane?
The canonical SMILES for (3S,4R)-6-(4-chloro-2,6-difluorophenyl)-4-fluoro-1-oxa-6-azaspiro[2.5]octane is Fc1cc(Cl)cc(F)c1N1CC[C@]2(CO2)[C@H](F)C1.
What is the InChIKey of (3S,4R)-6-(4-chloro-2,6-difluorophenyl)-4-fluoro-1-oxa-6-azaspiro[2.5]octane?
The InChIKey is MCOGTPNZQOAPGV-PWSUYJOCSA-N. The full InChI is InChI=1S/C12H11ClF3NO/c13-7-3-8(14)11(9(15)4-7)17-2-1-12(6-18-12)10(16)5-17/h3-4,10H,1-2,5-6H2/t10-,12+/m1/s1.
What are the key properties of (3S,4R)-6-(4-chloro-2,6-difluorophenyl)-4-fluoro-1-oxa-6-azaspiro[2.5]octane?
(3S,4R)-6-(4-chloro-2,6-difluorophenyl)-4-fluoro-1-oxa-6-azaspiro[2.5]octane has a molecular weight of 277.67 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-6-(4-chloro-2,6-difluorophenyl)-4-fluoro-1-oxa-6-azaspiro[2.5]octane is sourced from PubChem (CID 118905081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).