[(3aS,4R,7S,7aR)-7-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanamine

C16H22F2N2O4 — CID 171557780

IUPAC[(3aS,4R,7S,7aR)-7-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanamine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Oc1cccc(C(C)(F)F)n1)CO[C@@H]2CN
InChIInChI=1S/C16H22F2N2O4/c1-15(2)23-13-9(7-19)21-8-10(14(13)24-15)22-12-6-4-5-11(20-12)16(3,17)18/h4-6,9-10,13-14H,7-8,19H2,1-3H3/t9-,10+,13+,14-/m1/s1
InChIKeySMZPBZHBRPPTLH-XXSPCDMZSA-N
MW344.36 g/mol
LogP1.82
Rot. Bonds4

About [(3aS,4R,7S,7aR)-7-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanamine

[(3aS,4R,7S,7aR)-7-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanamine (PubChem CID 171557780) has the molecular formula C16H22F2N2O4 and a molecular weight of 344.36 g/mol. Its IUPAC name is [(3aS,4R,7S,7aR)-7-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanamine.

Molecular Properties

Compound Name[(3aS,4R,7S,7aR)-7-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanamine
PubChem CID171557780
Molecular FormulaC16H22F2N2O4
Molecular Weight344.36 g/mol
Exact Mass344.15
IUPAC Name[(3aS,4R,7S,7aR)-7-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanamine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Oc1cccc(C(C)(F)F)n1)CO[C@@H]2CN
InChIInChI=1S/C16H22F2N2O4/c1-15(2)23-13-9(7-19)21-8-10(14(13)24-15)22-12-6-4-5-11(20-12)16(3,17)18/h4-6,9-10,13-14H,7-8,19H2,1-3H3/t9-,10+,13+,14-/m1/s1
InChIKeySMZPBZHBRPPTLH-XXSPCDMZSA-N
XLogP1.82
TPSA75.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3aS,4R,7S,7aR)-7-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanamine with MolForge

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Launch Full Analysis

Related Compounds

2-Piperidin-3-yloxy-6-(trifluoromethyl)pyridine
CID 62348720
2-[(6-Methoxypyridin-2-yl)-[2-(trifluoromethoxy)phenoxy]methyl]morpholine
CID 11603402
(2S)-2-[(S)-(2,6-difluorophenoxy)-(6-methoxy-2-pyridinyl)methyl]morpholine
CID 59166899
(2S)-2-[(S)-(6-methoxypyridin-2-yl)-[2-(trifluoromethoxy)phenoxy]methyl]morpholine
CID 59166931
(2S)-2-[(2,6-difluorophenoxy)-(6-methoxy-2-pyridinyl)methyl]morpholine
CID 68539128
2-[(2,6-Difluorophenoxy)-(6-methoxy-2-pyridinyl)methyl]morpholine
CID 68542294
(2S)-2-[(6-methoxy-2-pyridinyl)-[2-(trifluoromethoxy)phenoxy]methyl]morpholine
CID 68547253
2-Ethyl-6-(3-fluoropiperidin-4-yl)oxypyridine
CID 70855318
(7R,8aS)-7-[6-(trifluoromethyl)pyridin-2-yl]oxy-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine
CID 71547982
2-[(2,2-Dimethyl-1,3-dioxolan-4-yl)methoxy]-6-(trifluoromethyl)pyridin-4-amine
CID 137377885
2-[[(3aS,4R,6R,7S,7aR)-6-ethynyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine
CID 171556585
[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methanol
CID 171556666

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,7S,7aR)-7-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanamine?
The IUPAC name of [(3aS,4R,7S,7aR)-7-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanamine (CID 171557780) is [(3aS,4R,7S,7aR)-7-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanamine.
What is the SMILES notation for [(3aS,4R,7S,7aR)-7-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanamine?
The canonical SMILES for [(3aS,4R,7S,7aR)-7-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanamine is CC1(C)O[C@@H]2[C@H](O1)[C@@H](Oc1cccc(C(C)(F)F)n1)CO[C@@H]2CN.
What is the InChIKey of [(3aS,4R,7S,7aR)-7-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanamine?
The InChIKey is SMZPBZHBRPPTLH-XXSPCDMZSA-N. The full InChI is InChI=1S/C16H22F2N2O4/c1-15(2)23-13-9(7-19)21-8-10(14(13)24-15)22-12-6-4-5-11(20-12)16(3,17)18/h4-6,9-10,13-14H,7-8,19H2,1-3H3/t9-,10+,13+,14-/m1/s1.
What are the key properties of [(3aS,4R,7S,7aR)-7-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanamine?
[(3aS,4R,7S,7aR)-7-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanamine has a molecular weight of 344.36 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,7S,7aR)-7-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanamine is sourced from PubChem (CID 171557780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).