(5R)-9-(difluoromethyl)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;fluoromethane

C20H22F3NO — CID 143069905

IUPAC(5R)-9-(difluoromethyl)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;fluoromethane
SMILESCF.FC(F)c1ccc2c(c1)C1OCCCC1[C@H](c1ccccc1)N2
InChIInChI=1S/C19H19F2NO.CH3F/c20-19(21)13-8-9-16-15(11-13)18-14(7-4-10-23-18)17(22-16)12-5-2-1-3-6-12;1-2/h1-3,5-6,8-9,11,14,17-19,22H,4,7,10H2;1H3/t14?,17-,18?;/m0./s1
InChIKeyHIBFHMIOUNGYBF-KXINBIKJSA-N
MW349.40 g/mol
LogP5.84
Rot. Bonds2

About (5R)-9-(difluoromethyl)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;fluoromethane

(5R)-9-(difluoromethyl)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;fluoromethane (PubChem CID 143069905) has the molecular formula C20H22F3NO and a molecular weight of 349.40 g/mol. Its IUPAC name is (5R)-9-(difluoromethyl)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;fluoromethane.

Molecular Properties

Compound Name(5R)-9-(difluoromethyl)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;fluoromethane
PubChem CID143069905
Molecular FormulaC20H22F3NO
Molecular Weight349.40 g/mol
Exact Mass349.17
IUPAC Name(5R)-9-(difluoromethyl)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;fluoromethane
SMILESCF.FC(F)c1ccc2c(c1)C1OCCCC1[C@H](c1ccccc1)N2
InChIInChI=1S/C19H19F2NO.CH3F/c20-19(21)13-8-9-16-15(11-13)18-14(7-4-10-23-18)17(22-16)12-5-2-1-3-6-12;1-2/h1-3,5-6,8-9,11,14,17-19,22H,4,7,10H2;1H3/t14?,17-,18?;/m0./s1
InChIKeyHIBFHMIOUNGYBF-KXINBIKJSA-N
XLogP5.84
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.40
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5R)-9-(difluoromethyl)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;fluoromethane?
The IUPAC name of (5R)-9-(difluoromethyl)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;fluoromethane (CID 143069905) is (5R)-9-(difluoromethyl)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;fluoromethane.
What is the SMILES notation for (5R)-9-(difluoromethyl)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;fluoromethane?
The canonical SMILES for (5R)-9-(difluoromethyl)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;fluoromethane is CF.FC(F)c1ccc2c(c1)C1OCCCC1[C@H](c1ccccc1)N2.
What is the InChIKey of (5R)-9-(difluoromethyl)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;fluoromethane?
The InChIKey is HIBFHMIOUNGYBF-KXINBIKJSA-N. The full InChI is InChI=1S/C19H19F2NO.CH3F/c20-19(21)13-8-9-16-15(11-13)18-14(7-4-10-23-18)17(22-16)12-5-2-1-3-6-12;1-2/h1-3,5-6,8-9,11,14,17-19,22H,4,7,10H2;1H3/t14?,17-,18?;/m0./s1.
What are the key properties of (5R)-9-(difluoromethyl)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;fluoromethane?
(5R)-9-(difluoromethyl)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;fluoromethane has a molecular weight of 349.40 g/mol, XLogP of 5.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-9-(difluoromethyl)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;fluoromethane is sourced from PubChem (CID 143069905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).