(4R,4aS,7aS)-6,6-difluoro-4,7a-bis(fluoromethyl)-4-(2-fluoro-5-nitrophenyl)-5,7-dihydro-4aH-cyclopenta[e][1,3]oxazin-2-amine

C15H14F5N3O3 — CID 89438196

IUPAC(4R,4aS,7aS)-6,6-difluoro-4,7a-bis(fluoromethyl)-4-(2-fluoro-5-nitrophenyl)-5,7-dihydro-4aH-cyclopenta[e][1,3]oxazin-2-amine
SMILESNC1=N[C@@](CF)(c2cc([N+](=O)[O-])ccc2F)[C@@H]2CC(F)(F)C[C@]2(CF)O1
InChIInChI=1S/C15H14F5N3O3/c16-6-13-5-14(19,20)4-11(13)15(7-17,22-12(21)26-13)9-3-8(23(24)25)1-2-10(9)18/h1-3,11H,4-7H2,(H2,21,22)/t11-,13-,15+/m1/s1
InChIKeyOOBSTKWQZSUVGN-KYOSRNDESA-N
MW379.29 g/mol
LogP3.00
Rot. Bonds4

About (4R,4aS,7aS)-6,6-difluoro-4,7a-bis(fluoromethyl)-4-(2-fluoro-5-nitrophenyl)-5,7-dihydro-4aH-cyclopenta[e][1,3]oxazin-2-amine

(4R,4aS,7aS)-6,6-difluoro-4,7a-bis(fluoromethyl)-4-(2-fluoro-5-nitrophenyl)-5,7-dihydro-4aH-cyclopenta[e][1,3]oxazin-2-amine (PubChem CID 89438196) has the molecular formula C15H14F5N3O3 and a molecular weight of 379.29 g/mol. Its IUPAC name is (4R,4aS,7aS)-6,6-difluoro-4,7a-bis(fluoromethyl)-4-(2-fluoro-5-nitrophenyl)-5,7-dihydro-4aH-cyclopenta[e][1,3]oxazin-2-amine.

Molecular Properties

Compound Name(4R,4aS,7aS)-6,6-difluoro-4,7a-bis(fluoromethyl)-4-(2-fluoro-5-nitrophenyl)-5,7-dihydro-4aH-cyclopenta[e][1,3]oxazin-2-amine
PubChem CID89438196
Molecular FormulaC15H14F5N3O3
Molecular Weight379.29 g/mol
Exact Mass379.10
IUPAC Name(4R,4aS,7aS)-6,6-difluoro-4,7a-bis(fluoromethyl)-4-(2-fluoro-5-nitrophenyl)-5,7-dihydro-4aH-cyclopenta[e][1,3]oxazin-2-amine
SMILESNC1=N[C@@](CF)(c2cc([N+](=O)[O-])ccc2F)[C@@H]2CC(F)(F)C[C@]2(CF)O1
InChIInChI=1S/C15H14F5N3O3/c16-6-13-5-14(19,20)4-11(13)15(7-17,22-12(21)26-13)9-3-8(23(24)25)1-2-10(9)18/h1-3,11H,4-7H2,(H2,21,22)/t11-,13-,15+/m1/s1
InChIKeyOOBSTKWQZSUVGN-KYOSRNDESA-N
XLogP3.00
TPSA90.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.29
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4S,4aS,8aR)-4-(fluoromethyl)-4-(2-fluoro-5-nitrophenyl)-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-2-amine
CID 159224190
6,6-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-4a,5,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-2-amine
CID 123590586
(4R,5R,6S)-5-fluoro-6-(1-fluorocyclopropyl)-4-(2-fluoro-5-nitrophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine
CID 126682366
(4aR,7aR)-7a-(2-fluoro-5-nitrophenyl)-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine
CID 118399203
(3R,4aS,5S,7aS)-2-amino-5-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-3-methyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile
CID 142342127
(4S)-4-(2-fluoro-5-nitrophenyl)-4-methyl-6-propan-2-ylidene-5H-1,3-thiazin-2-amine
CID 58376988
3-amino-4a-(2-fluoro-5-nitrophenyl)-2-methyl-1,1-dioxo-7,7a-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-6-one
CID 129202135
5-(difluoromethyl)-5-(2-fluoro-5-nitrophenyl)-2,6-dihydro-1,4-oxazin-3-amine
CID 66665494
(3R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-1,1-dioxo-6-prop-2-enyl-2H-1,4-thiazin-5-amine
CID 66562256
N-[3-[(4S,4aR,7aR)-2-amino-6,6-difluoro-4-(fluoromethyl)-4a,5,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorophenyl]hydroxylamine
CID 162591750
3-[(4R,5S)-2-amino-5-fluoro-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorobenzamide
CID 70815778
(5R)-5-(2-fluoro-5-nitrophenyl)-5-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-amine
CID 118073003

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aS)-6,6-difluoro-4,7a-bis(fluoromethyl)-4-(2-fluoro-5-nitrophenyl)-5,7-dihydro-4aH-cyclopenta[e][1,3]oxazin-2-amine?
The IUPAC name of (4R,4aS,7aS)-6,6-difluoro-4,7a-bis(fluoromethyl)-4-(2-fluoro-5-nitrophenyl)-5,7-dihydro-4aH-cyclopenta[e][1,3]oxazin-2-amine (CID 89438196) is (4R,4aS,7aS)-6,6-difluoro-4,7a-bis(fluoromethyl)-4-(2-fluoro-5-nitrophenyl)-5,7-dihydro-4aH-cyclopenta[e][1,3]oxazin-2-amine.
What is the SMILES notation for (4R,4aS,7aS)-6,6-difluoro-4,7a-bis(fluoromethyl)-4-(2-fluoro-5-nitrophenyl)-5,7-dihydro-4aH-cyclopenta[e][1,3]oxazin-2-amine?
The canonical SMILES for (4R,4aS,7aS)-6,6-difluoro-4,7a-bis(fluoromethyl)-4-(2-fluoro-5-nitrophenyl)-5,7-dihydro-4aH-cyclopenta[e][1,3]oxazin-2-amine is NC1=N[C@@](CF)(c2cc([N+](=O)[O-])ccc2F)[C@@H]2CC(F)(F)C[C@]2(CF)O1.
What is the InChIKey of (4R,4aS,7aS)-6,6-difluoro-4,7a-bis(fluoromethyl)-4-(2-fluoro-5-nitrophenyl)-5,7-dihydro-4aH-cyclopenta[e][1,3]oxazin-2-amine?
The InChIKey is OOBSTKWQZSUVGN-KYOSRNDESA-N. The full InChI is InChI=1S/C15H14F5N3O3/c16-6-13-5-14(19,20)4-11(13)15(7-17,22-12(21)26-13)9-3-8(23(24)25)1-2-10(9)18/h1-3,11H,4-7H2,(H2,21,22)/t11-,13-,15+/m1/s1.
What are the key properties of (4R,4aS,7aS)-6,6-difluoro-4,7a-bis(fluoromethyl)-4-(2-fluoro-5-nitrophenyl)-5,7-dihydro-4aH-cyclopenta[e][1,3]oxazin-2-amine?
(4R,4aS,7aS)-6,6-difluoro-4,7a-bis(fluoromethyl)-4-(2-fluoro-5-nitrophenyl)-5,7-dihydro-4aH-cyclopenta[e][1,3]oxazin-2-amine has a molecular weight of 379.29 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7aS)-6,6-difluoro-4,7a-bis(fluoromethyl)-4-(2-fluoro-5-nitrophenyl)-5,7-dihydro-4aH-cyclopenta[e][1,3]oxazin-2-amine is sourced from PubChem (CID 89438196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).