2-(8-chloro-4-cyclopropyl-3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-3,3,3-trifluoropropane-1,2-diol

C14H15ClF3NO3 — CID 139332201

IUPAC2-(8-chloro-4-cyclopropyl-3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-3,3,3-trifluoropropane-1,2-diol
SMILESOCC(O)(c1cc2c(c(Cl)n1)OCCC2C1CC1)C(F)(F)F
InChIInChI=1S/C14H15ClF3NO3/c15-12-11-9(8(3-4-22-11)7-1-2-7)5-10(19-12)13(21,6-20)14(16,17)18/h5,7-8,20-21H,1-4,6H2
InChIKeyCMNKGKFEDLHRKR-UHFFFAOYSA-N
MW337.73 g/mol
LogP2.75
Rot. Bonds3

About 2-(8-chloro-4-cyclopropyl-3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-3,3,3-trifluoropropane-1,2-diol

2-(8-chloro-4-cyclopropyl-3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-3,3,3-trifluoropropane-1,2-diol (PubChem CID 139332201) has the molecular formula C14H15ClF3NO3 and a molecular weight of 337.73 g/mol. Its IUPAC name is 2-(8-chloro-4-cyclopropyl-3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-3,3,3-trifluoropropane-1,2-diol.

Molecular Properties

Compound Name2-(8-chloro-4-cyclopropyl-3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-3,3,3-trifluoropropane-1,2-diol
PubChem CID139332201
Molecular FormulaC14H15ClF3NO3
Molecular Weight337.73 g/mol
Exact Mass337.07
IUPAC Name2-(8-chloro-4-cyclopropyl-3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-3,3,3-trifluoropropane-1,2-diol
SMILESOCC(O)(c1cc2c(c(Cl)n1)OCCC2C1CC1)C(F)(F)F
InChIInChI=1S/C14H15ClF3NO3/c15-12-11-9(8(3-4-22-11)7-1-2-7)5-10(19-12)13(21,6-20)14(16,17)18/h5,7-8,20-21H,1-4,6H2
InChIKeyCMNKGKFEDLHRKR-UHFFFAOYSA-N
XLogP2.75
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.73
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-(Benzyloxy)-2-(2-chloro-6-(trifluoromethyl)pyridine-3-yloxy)propan-1-ol
CID 86650227
(6-Chloro-4-(3-chloro-4-methylphenyl)-5-(2,2,2-trifluoroethoxy)pyridin-2-yl)methanol
CID 86663142
[6-Chloro-4-(4-chlorophenyl)-5-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanol
CID 87111821
1-(6-Chloro-5-hydroxy-4-iodo-2-pyridinyl)-1-[6-chloro-4-iodo-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethane-1,2-diol
CID 88919641
1-[6-Chloro-4-iodo-5-(2-methylprop-2-enoxy)pyridin-2-yl]-2,2,2-trifluoroethanol
CID 117924179
[8-(3-chloro-4-fluorophenyl)-2H-pyrano[2,3-c]pyridin-6-yl]methanol
CID 117924430
2-[6-(3-Chloro-4-fluorophenyl)-5-methoxypyridin-2-yl]-3,3,3-trifluoropropane-1,2-diol
CID 117924476
4-(2-Azidoethyl)-2-chloro-3-ethoxy-6-[2-(trifluoromethyl)oxiran-2-yl]pyridine
CID 117924752
2-[6-(3-Chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]propane-1,2-diol
CID 117933345
1-[7-chloro-3-(iodomethyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2,2,2-trifluoroethanol
CID 117936583
3-amino-2-[(3R)-7-chloro-3-cyclopropyl-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1,1,1-trifluoropropan-2-ol
CID 122501488
benzyl N-[6-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-8-chloro-4-cyclopropyl-2,3-dihydropyrano[2,3-c]pyridin-4-yl]carbamate
CID 122502902

Frequently Asked Questions

What is the IUPAC name of 2-(8-chloro-4-cyclopropyl-3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-3,3,3-trifluoropropane-1,2-diol?
The IUPAC name of 2-(8-chloro-4-cyclopropyl-3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-3,3,3-trifluoropropane-1,2-diol (CID 139332201) is 2-(8-chloro-4-cyclopropyl-3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-3,3,3-trifluoropropane-1,2-diol.
What is the SMILES notation for 2-(8-chloro-4-cyclopropyl-3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-3,3,3-trifluoropropane-1,2-diol?
The canonical SMILES for 2-(8-chloro-4-cyclopropyl-3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-3,3,3-trifluoropropane-1,2-diol is OCC(O)(c1cc2c(c(Cl)n1)OCCC2C1CC1)C(F)(F)F.
What is the InChIKey of 2-(8-chloro-4-cyclopropyl-3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-3,3,3-trifluoropropane-1,2-diol?
The InChIKey is CMNKGKFEDLHRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3NO3/c15-12-11-9(8(3-4-22-11)7-1-2-7)5-10(19-12)13(21,6-20)14(16,17)18/h5,7-8,20-21H,1-4,6H2.
What are the key properties of 2-(8-chloro-4-cyclopropyl-3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-3,3,3-trifluoropropane-1,2-diol?
2-(8-chloro-4-cyclopropyl-3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-3,3,3-trifluoropropane-1,2-diol has a molecular weight of 337.73 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-chloro-4-cyclopropyl-3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-3,3,3-trifluoropropane-1,2-diol is sourced from PubChem (CID 139332201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).