4-[(5R)-9-(difluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]aniline

C19H20F2N2O — CID 143070202

IUPAC4-[(5R)-9-(difluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]aniline
SMILESNc1ccc([C@@H]2Nc3ccc(C(F)F)cc3C3OCCCC32)cc1
InChIInChI=1S/C19H20F2N2O/c20-19(21)12-5-8-16-15(10-12)18-14(2-1-9-24-18)17(23-16)11-3-6-13(22)7-4-11/h3-8,10,14,17-19,23H,1-2,9,22H2/t14?,17-,18?/m0/s1
InChIKeyMFBQCDYCFDILRN-GMXGEUMGSA-N
MW330.38 g/mol
LogP4.84
Rot. Bonds2

About 4-[(5R)-9-(difluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]aniline

4-[(5R)-9-(difluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]aniline (PubChem CID 143070202) has the molecular formula C19H20F2N2O and a molecular weight of 330.38 g/mol. Its IUPAC name is 4-[(5R)-9-(difluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]aniline.

Molecular Properties

Compound Name4-[(5R)-9-(difluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]aniline
PubChem CID143070202
Molecular FormulaC19H20F2N2O
Molecular Weight330.38 g/mol
Exact Mass330.15
IUPAC Name4-[(5R)-9-(difluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]aniline
SMILESNc1ccc([C@@H]2Nc3ccc(C(F)F)cc3C3OCCCC32)cc1
InChIInChI=1S/C19H20F2N2O/c20-19(21)12-5-8-16-15(10-12)18-14(2-1-9-24-18)17(23-16)11-3-6-13(22)7-4-11/h3-8,10,14,17-19,23H,1-2,9,22H2/t14?,17-,18?/m0/s1
InChIKeyMFBQCDYCFDILRN-GMXGEUMGSA-N
XLogP4.84
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[(5R)-9-(difluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]aniline with MolForge

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Launch Full Analysis

Related Compounds

Emd-534085
CID 23634407
5-Phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 371501
3-Fluoro-5-(2,4,4-trimethyl-1,4-dihydro-2H-benzo[d][1,3]oxazin-6-yl)-benzonitrile
CID 23435578
9-Fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 6487063
(4aS,5R,10bS)-9-chloro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 10968573
(4aS,5R,10bS)-9-tert-butyl-5-(2-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11151953
(4aS,5R,10bS)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11163025
(4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11163393
(4aS,5R,10bS)-9-isopropyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11185891
(4aS,5R,10bS)-9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11300450
(4aS,5R,10bS)-9-ethyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11392225
2-((4aS,5R,10bS)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl)acetonitrile
CID 11472221

Frequently Asked Questions

What is the IUPAC name of 4-[(5R)-9-(difluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]aniline?
The IUPAC name of 4-[(5R)-9-(difluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]aniline (CID 143070202) is 4-[(5R)-9-(difluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]aniline.
What is the SMILES notation for 4-[(5R)-9-(difluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]aniline?
The canonical SMILES for 4-[(5R)-9-(difluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]aniline is Nc1ccc([C@@H]2Nc3ccc(C(F)F)cc3C3OCCCC32)cc1.
What is the InChIKey of 4-[(5R)-9-(difluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]aniline?
The InChIKey is MFBQCDYCFDILRN-GMXGEUMGSA-N. The full InChI is InChI=1S/C19H20F2N2O/c20-19(21)12-5-8-16-15(10-12)18-14(2-1-9-24-18)17(23-16)11-3-6-13(22)7-4-11/h3-8,10,14,17-19,23H,1-2,9,22H2/t14?,17-,18?/m0/s1.
What are the key properties of 4-[(5R)-9-(difluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]aniline?
4-[(5R)-9-(difluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]aniline has a molecular weight of 330.38 g/mol, XLogP of 4.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R)-9-(difluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]aniline is sourced from PubChem (CID 143070202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).