(4S,4aR,8aR)-5,5-difluoro-4-(2-fluorophenyl)-4-methyl-6,7,8,8a-tetrahydro-4aH-1,3-benzoxazin-2-amine

C15H17F3N2O — CID 90029541

IUPAC(4S,4aR,8aR)-5,5-difluoro-4-(2-fluorophenyl)-4-methyl-6,7,8,8a-tetrahydro-4aH-1,3-benzoxazin-2-amine
SMILESC[C@]1(c2ccccc2F)N=C(N)O[C@@H]2CCCC(F)(F)[C@@H]21
InChIInChI=1S/C15H17F3N2O/c1-14(9-5-2-3-6-10(9)16)12-11(21-13(19)20-14)7-4-8-15(12,17)18/h2-3,5-6,11-12H,4,7-8H2,1H3,(H2,19,20)/t11-,12+,14-/m1/s1
InChIKeyOYLYXBNEIFXEMD-MBNYWOFBSA-N
MW298.31 g/mol
LogP3.19
Rot. Bonds1

About (4S,4aR,8aR)-5,5-difluoro-4-(2-fluorophenyl)-4-methyl-6,7,8,8a-tetrahydro-4aH-1,3-benzoxazin-2-amine

(4S,4aR,8aR)-5,5-difluoro-4-(2-fluorophenyl)-4-methyl-6,7,8,8a-tetrahydro-4aH-1,3-benzoxazin-2-amine (PubChem CID 90029541) has the molecular formula C15H17F3N2O and a molecular weight of 298.31 g/mol. Its IUPAC name is (4S,4aR,8aR)-5,5-difluoro-4-(2-fluorophenyl)-4-methyl-6,7,8,8a-tetrahydro-4aH-1,3-benzoxazin-2-amine.

Molecular Properties

Compound Name(4S,4aR,8aR)-5,5-difluoro-4-(2-fluorophenyl)-4-methyl-6,7,8,8a-tetrahydro-4aH-1,3-benzoxazin-2-amine
PubChem CID90029541
Molecular FormulaC15H17F3N2O
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name(4S,4aR,8aR)-5,5-difluoro-4-(2-fluorophenyl)-4-methyl-6,7,8,8a-tetrahydro-4aH-1,3-benzoxazin-2-amine
SMILESC[C@]1(c2ccccc2F)N=C(N)O[C@@H]2CCCC(F)(F)[C@@H]21
InChIInChI=1S/C15H17F3N2O/c1-14(9-5-2-3-6-10(9)16)12-11(21-13(19)20-14)7-4-8-15(12,17)18/h2-3,5-6,11-12H,4,7-8H2,1H3,(H2,19,20)/t11-,12+,14-/m1/s1
InChIKeyOYLYXBNEIFXEMD-MBNYWOFBSA-N
XLogP3.19
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4S,4aR,8aR)-5,5-difluoro-4-(2-fluorophenyl)-4-methyl-6,7,8,8a-tetrahydro-4aH-1,3-benzoxazin-2-amine with MolForge

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Related Compounds

3-[(4R,4aR,7aR)-2-amino-5,5-difluoro-4-methyl-4a,6,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorobenzamide
CID 90021262
5-fluoro-4-(2-fluorophenyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
CID 78143474
(4R,5R,6R)-5-fluoro-6-(fluoromethyl)-4-(2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine
CID 118399151
(1S,5R,6S)-5-(5-amino-2-fluorophenyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 90401251
4-(2-fluorophenyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
CID 78143397
(1R,5S,6R)-5-(2-fluorophenyl)-5-[2-tri(propan-2-yl)silylethynyl]-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 123817979
6-(2-fluorophenyl)-6-methyl-7H-pyrazolo[1,5-a]pyrazin-4-amine
CID 174695068
(4S,4aS,5S,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine
CID 157405724
(4R,5R,6S)-6-[cyclopropyl(difluoro)methyl]-5-fluoro-4-(2-fluorophenyl)-2,4-dimethyl-5,6-dihydro-1,3-oxazine
CID 126682362
6-ethenyl-4-(2-fluorophenyl)-4-methyl-5-(2,2,2-trifluoroethoxymethyl)-5,6-dihydro-1,3-oxazin-2-amine
CID 123475308
6,6-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-4a,5,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-2-amine
CID 123590586
4-fluoro-1-(2-fluorophenyl)-4-methylcyclohexan-1-amine
CID 115034996

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,8aR)-5,5-difluoro-4-(2-fluorophenyl)-4-methyl-6,7,8,8a-tetrahydro-4aH-1,3-benzoxazin-2-amine?
The IUPAC name of (4S,4aR,8aR)-5,5-difluoro-4-(2-fluorophenyl)-4-methyl-6,7,8,8a-tetrahydro-4aH-1,3-benzoxazin-2-amine (CID 90029541) is (4S,4aR,8aR)-5,5-difluoro-4-(2-fluorophenyl)-4-methyl-6,7,8,8a-tetrahydro-4aH-1,3-benzoxazin-2-amine.
What is the SMILES notation for (4S,4aR,8aR)-5,5-difluoro-4-(2-fluorophenyl)-4-methyl-6,7,8,8a-tetrahydro-4aH-1,3-benzoxazin-2-amine?
The canonical SMILES for (4S,4aR,8aR)-5,5-difluoro-4-(2-fluorophenyl)-4-methyl-6,7,8,8a-tetrahydro-4aH-1,3-benzoxazin-2-amine is C[C@]1(c2ccccc2F)N=C(N)O[C@@H]2CCCC(F)(F)[C@@H]21.
What is the InChIKey of (4S,4aR,8aR)-5,5-difluoro-4-(2-fluorophenyl)-4-methyl-6,7,8,8a-tetrahydro-4aH-1,3-benzoxazin-2-amine?
The InChIKey is OYLYXBNEIFXEMD-MBNYWOFBSA-N. The full InChI is InChI=1S/C15H17F3N2O/c1-14(9-5-2-3-6-10(9)16)12-11(21-13(19)20-14)7-4-8-15(12,17)18/h2-3,5-6,11-12H,4,7-8H2,1H3,(H2,19,20)/t11-,12+,14-/m1/s1.
What are the key properties of (4S,4aR,8aR)-5,5-difluoro-4-(2-fluorophenyl)-4-methyl-6,7,8,8a-tetrahydro-4aH-1,3-benzoxazin-2-amine?
(4S,4aR,8aR)-5,5-difluoro-4-(2-fluorophenyl)-4-methyl-6,7,8,8a-tetrahydro-4aH-1,3-benzoxazin-2-amine has a molecular weight of 298.31 g/mol, XLogP of 3.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,8aR)-5,5-difluoro-4-(2-fluorophenyl)-4-methyl-6,7,8,8a-tetrahydro-4aH-1,3-benzoxazin-2-amine is sourced from PubChem (CID 90029541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).