(3aS,5S,6aR)-5-[(3,4-difluorophenyl)methoxy]-3a-(2-fluorophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan

C20H19F3O2 — CID 157091197

IUPAC(3aS,5S,6aR)-5-[(3,4-difluorophenyl)methoxy]-3a-(2-fluorophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan
SMILESFc1ccc(CO[C@H]2C[C@H]3COC[C@@]3(c3ccccc3F)C2)cc1F
InChIInChI=1S/C20H19F3O2/c21-17-4-2-1-3-16(17)20-9-15(8-14(20)11-24-12-20)25-10-13-5-6-18(22)19(23)7-13/h1-7,14-15H,8-12H2/t14-,15-,20-/m0/s1
InChIKeyRGNLGLVAZISQEA-AVYPCKFXSA-N
MW348.36 g/mol
LogP4.37
Rot. Bonds4

About (3aS,5S,6aR)-5-[(3,4-difluorophenyl)methoxy]-3a-(2-fluorophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan

(3aS,5S,6aR)-5-[(3,4-difluorophenyl)methoxy]-3a-(2-fluorophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan (PubChem CID 157091197) has the molecular formula C20H19F3O2 and a molecular weight of 348.36 g/mol. Its IUPAC name is (3aS,5S,6aR)-5-[(3,4-difluorophenyl)methoxy]-3a-(2-fluorophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan.

Molecular Properties

Compound Name(3aS,5S,6aR)-5-[(3,4-difluorophenyl)methoxy]-3a-(2-fluorophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan
PubChem CID157091197
Molecular FormulaC20H19F3O2
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Name(3aS,5S,6aR)-5-[(3,4-difluorophenyl)methoxy]-3a-(2-fluorophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan
SMILESFc1ccc(CO[C@H]2C[C@H]3COC[C@@]3(c3ccccc3F)C2)cc1F
InChIInChI=1S/C20H19F3O2/c21-17-4-2-1-3-16(17)20-9-15(8-14(20)11-24-12-20)25-10-13-5-6-18(22)19(23)7-13/h1-7,14-15H,8-12H2/t14-,15-,20-/m0/s1
InChIKeyRGNLGLVAZISQEA-AVYPCKFXSA-N
XLogP4.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aS,5S,6aR)-5-[(3,4-difluorophenyl)methoxy]-3a-(2-fluorophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan with MolForge

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Related Compounds

[(1R,2S,4R)-2-amino-4-[(3,4-difluorophenyl)methoxy]-2-(2-fluorophenyl)-1-methylcyclopentyl]methanol
CID 143834734
(3aR,6R,7aS)-7a-(2-fluorophenyl)-6-phenylmethoxy-3,3a,4,5,6,7-hexahydro-1H-2,1-benzoxazole
CID 67477921
4-(cyclobutyloxymethyl)-1,2-difluorobenzene
CID 155941931
(5R)-5-ethoxy-6a-(2-fluorophenyl)-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole
CID 70260121
(1R,5S)-3-[(3,4-difluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane
CID 68673997
4-[(3,4-difluorophenyl)methoxy]piperidine
CID 67355988
(3aR,7aR)-3a-(2-fluorophenyl)-7-methyl-1,3,4,6,7,7a-hexahydrofuro[3,4-c]pyran
CID 58406095
(1S,5R)-3-[(3,4-difluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride
CID 68673996
(3aR,6R,6aR)-6-ethyl-3a-(2-fluorophenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan
CID 59621298
1,2-difluoro-4-[(2-fluorophenoxy)methyl]benzene
CID 78846462
(6aS)-6a-(2-fluorophenyl)-5-methoxy-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole
CID 70258489
3-[(3-bromo-4-fluorophenyl)methoxy]-1-oxa-8-azaspiro[4.5]decane
CID 102930076

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6aR)-5-[(3,4-difluorophenyl)methoxy]-3a-(2-fluorophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan?
The IUPAC name of (3aS,5S,6aR)-5-[(3,4-difluorophenyl)methoxy]-3a-(2-fluorophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan (CID 157091197) is (3aS,5S,6aR)-5-[(3,4-difluorophenyl)methoxy]-3a-(2-fluorophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan.
What is the SMILES notation for (3aS,5S,6aR)-5-[(3,4-difluorophenyl)methoxy]-3a-(2-fluorophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan?
The canonical SMILES for (3aS,5S,6aR)-5-[(3,4-difluorophenyl)methoxy]-3a-(2-fluorophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan is Fc1ccc(CO[C@H]2C[C@H]3COC[C@@]3(c3ccccc3F)C2)cc1F.
What is the InChIKey of (3aS,5S,6aR)-5-[(3,4-difluorophenyl)methoxy]-3a-(2-fluorophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan?
The InChIKey is RGNLGLVAZISQEA-AVYPCKFXSA-N. The full InChI is InChI=1S/C20H19F3O2/c21-17-4-2-1-3-16(17)20-9-15(8-14(20)11-24-12-20)25-10-13-5-6-18(22)19(23)7-13/h1-7,14-15H,8-12H2/t14-,15-,20-/m0/s1.
What are the key properties of (3aS,5S,6aR)-5-[(3,4-difluorophenyl)methoxy]-3a-(2-fluorophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan?
(3aS,5S,6aR)-5-[(3,4-difluorophenyl)methoxy]-3a-(2-fluorophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan has a molecular weight of 348.36 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6aR)-5-[(3,4-difluorophenyl)methoxy]-3a-(2-fluorophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan is sourced from PubChem (CID 157091197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).