(3aS,4S,5R,6S,7aS)-6-(difluoromethyl)-4-fluoro-2-(methylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ol

C9H13F3N2O2 — CID 71152423

IUPAC(3aS,4S,5R,6S,7aS)-6-(difluoromethyl)-4-fluoro-2-(methylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ol
SMILESCNC1=N[C@@H]2[C@H](F)[C@H](O)[C@@H](C(F)F)C[C@@H]2O1
InChIInChI=1S/C9H13F3N2O2/c1-13-9-14-6-4(16-9)2-3(8(11)12)7(15)5(6)10/h3-8,15H,2H2,1H3,(H,13,14)/t3-,4-,5-,6-,7+/m0/s1
InChIKeyBKTIUYCOHHANJR-AZEWMMITSA-N
MW238.21 g/mol
LogP0.31
Rot. Bonds1

About (3aS,4S,5R,6S,7aS)-6-(difluoromethyl)-4-fluoro-2-(methylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ol

(3aS,4S,5R,6S,7aS)-6-(difluoromethyl)-4-fluoro-2-(methylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ol (PubChem CID 71152423) has the molecular formula C9H13F3N2O2 and a molecular weight of 238.21 g/mol. Its IUPAC name is (3aS,4S,5R,6S,7aS)-6-(difluoromethyl)-4-fluoro-2-(methylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ol.

Molecular Properties

Compound Name(3aS,4S,5R,6S,7aS)-6-(difluoromethyl)-4-fluoro-2-(methylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ol
PubChem CID71152423
Molecular FormulaC9H13F3N2O2
Molecular Weight238.21 g/mol
Exact Mass238.09
IUPAC Name(3aS,4S,5R,6S,7aS)-6-(difluoromethyl)-4-fluoro-2-(methylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ol
SMILESCNC1=N[C@@H]2[C@H](F)[C@H](O)[C@@H](C(F)F)C[C@@H]2O1
InChIInChI=1S/C9H13F3N2O2/c1-13-9-14-6-4(16-9)2-3(8(11)12)7(15)5(6)10/h3-8,15H,2H2,1H3,(H,13,14)/t3-,4-,5-,6-,7+/m0/s1
InChIKeyBKTIUYCOHHANJR-AZEWMMITSA-N
XLogP0.31
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aS,4S,5R,6S,7aS)-6-(difluoromethyl)-4-fluoro-2-(methylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ol with MolForge

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Related Compounds

(3aS,5R,6S,7R,7aR)-7-fluoro-5-[(1S)-1-hydroxyethyl]-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazol-6-ol
CID 74222116
(3aR,5S,6S,7R,7aR)-7-fluoro-2-(methylamino)-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-ol
CID 71152332
(3aR,4S,5S,6S,7aR)-2-(dimethylamino)-6-[(1R)-1-hydroxyethyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol
CID 121292575
(3aR,5R,6R,7S,7aR)-5-ethenyl-7-fluoro-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-ol
CID 71488444
7-(methylamino)-3-oxabicyclo[3.3.1]nonan-9-ol
CID 118473848
5-(difluoromethyl)-7-fluoro-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol
CID 137060650
2-(dimethylamino)-7-fluoro-5-(1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-ol
CID 78015264
(3aR,5S,6S,7R,7aR)-2-(methylamino)-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 57380062
(3aR,6S,7R,7aR)-2-(methylamino)-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 57379092
(3aR,5S,6S,7R,7aR)-2-(methylamino)-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 69280776
(3aR,4R,5R,6R,7aS)-2-(dimethylamino)-6-(2-hydroxypropan-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol
CID 121292582
(3aR,4R,5R,6R,7aS)-2-(diethylamino)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol
CID 67480404

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5R,6S,7aS)-6-(difluoromethyl)-4-fluoro-2-(methylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ol?
The IUPAC name of (3aS,4S,5R,6S,7aS)-6-(difluoromethyl)-4-fluoro-2-(methylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ol (CID 71152423) is (3aS,4S,5R,6S,7aS)-6-(difluoromethyl)-4-fluoro-2-(methylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ol.
What is the SMILES notation for (3aS,4S,5R,6S,7aS)-6-(difluoromethyl)-4-fluoro-2-(methylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ol?
The canonical SMILES for (3aS,4S,5R,6S,7aS)-6-(difluoromethyl)-4-fluoro-2-(methylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ol is CNC1=N[C@@H]2[C@H](F)[C@H](O)[C@@H](C(F)F)C[C@@H]2O1.
What is the InChIKey of (3aS,4S,5R,6S,7aS)-6-(difluoromethyl)-4-fluoro-2-(methylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ol?
The InChIKey is BKTIUYCOHHANJR-AZEWMMITSA-N. The full InChI is InChI=1S/C9H13F3N2O2/c1-13-9-14-6-4(16-9)2-3(8(11)12)7(15)5(6)10/h3-8,15H,2H2,1H3,(H,13,14)/t3-,4-,5-,6-,7+/m0/s1.
What are the key properties of (3aS,4S,5R,6S,7aS)-6-(difluoromethyl)-4-fluoro-2-(methylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ol?
(3aS,4S,5R,6S,7aS)-6-(difluoromethyl)-4-fluoro-2-(methylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ol has a molecular weight of 238.21 g/mol, XLogP of 0.31, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5R,6S,7aS)-6-(difluoromethyl)-4-fluoro-2-(methylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ol is sourced from PubChem (CID 71152423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).