(2R,3S,4R)-2-(4-fluorophenyl)-4-hydroxy-4-methyl-3-nitrocyclohexane-1,1-dicarbonitrile

C15H14FN3O3 — CID 45103079

IUPAC(2R,3S,4R)-2-(4-fluorophenyl)-4-hydroxy-4-methyl-3-nitrocyclohexane-1,1-dicarbonitrile
SMILESC[C@@]1(O)CCC(C#N)(C#N)[C@@H](c2ccc(F)cc2)[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C15H14FN3O3/c1-14(20)6-7-15(8-17,9-18)12(13(14)19(21)22)10-2-4-11(16)5-3-10/h2-5,12-13,20H,6-7H2,1H3/t12-,13-,14+/m0/s1
InChIKeyUEXDOFIDRVUDFB-MELADBBJSA-N
MW303.29 g/mol
LogP2.13
Rot. Bonds2

About (2R,3S,4R)-2-(4-fluorophenyl)-4-hydroxy-4-methyl-3-nitrocyclohexane-1,1-dicarbonitrile

(2R,3S,4R)-2-(4-fluorophenyl)-4-hydroxy-4-methyl-3-nitrocyclohexane-1,1-dicarbonitrile (PubChem CID 45103079) has the molecular formula C15H14FN3O3 and a molecular weight of 303.29 g/mol. Its IUPAC name is (2R,3S,4R)-2-(4-fluorophenyl)-4-hydroxy-4-methyl-3-nitrocyclohexane-1,1-dicarbonitrile.

Molecular Properties

Compound Name(2R,3S,4R)-2-(4-fluorophenyl)-4-hydroxy-4-methyl-3-nitrocyclohexane-1,1-dicarbonitrile
PubChem CID45103079
Molecular FormulaC15H14FN3O3
Molecular Weight303.29 g/mol
Exact Mass303.10
IUPAC Name(2R,3S,4R)-2-(4-fluorophenyl)-4-hydroxy-4-methyl-3-nitrocyclohexane-1,1-dicarbonitrile
SMILESC[C@@]1(O)CCC(C#N)(C#N)[C@@H](c2ccc(F)cc2)[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C15H14FN3O3/c1-14(20)6-7-15(8-17,9-18)12(13(14)19(21)22)10-2-4-11(16)5-3-10/h2-5,12-13,20H,6-7H2,1H3/t12-,13-,14+/m0/s1
InChIKeyUEXDOFIDRVUDFB-MELADBBJSA-N
XLogP2.13
TPSA110.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 52.13
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

1-cyano-3-(4-fluorophenyl)-4-nitro-5-phenylcyclopent-2-ene-1-carboxamide
CID 155144286
2-(4-fluorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile
CID 102570100
ethyl 2-[5,5-dicyano-8-(4-fluorophenyl)-4-phenyloxonan-3-yl]acetate
CID 175007690
(1R,2R,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carbonitrile
CID 124675669
(1R,2S,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carbonitrile
CID 129413010
1-(18F)fluoro-4-nitrobenzene;methane
CID 157351409
2-(4-fluorophenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazoniatricyclo[3.3.1.13,7]decane
CID 6984905
2,6-bis(4-bromophenyl)-4,4-dimethyl-3,5-dinitropiperidine
CID 3132805
(1S,2R,3R)-1-cyano-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid
CID 124857208
2,5-bis(4-nitrophenyl)pyrrolidine-3,3,4,4-tetracarbonitrile
CID 15317678
dimethyl 5,5-dicyano-4-(4-fluorophenyl)-6-(4-methylphenyl)-2-oxocyclohexane-1,3-dicarboxylate
CID 75662854
2,6-bis(4-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidine
CID 2870060

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-2-(4-fluorophenyl)-4-hydroxy-4-methyl-3-nitrocyclohexane-1,1-dicarbonitrile?
The IUPAC name of (2R,3S,4R)-2-(4-fluorophenyl)-4-hydroxy-4-methyl-3-nitrocyclohexane-1,1-dicarbonitrile (CID 45103079) is (2R,3S,4R)-2-(4-fluorophenyl)-4-hydroxy-4-methyl-3-nitrocyclohexane-1,1-dicarbonitrile.
What is the SMILES notation for (2R,3S,4R)-2-(4-fluorophenyl)-4-hydroxy-4-methyl-3-nitrocyclohexane-1,1-dicarbonitrile?
The canonical SMILES for (2R,3S,4R)-2-(4-fluorophenyl)-4-hydroxy-4-methyl-3-nitrocyclohexane-1,1-dicarbonitrile is C[C@@]1(O)CCC(C#N)(C#N)[C@@H](c2ccc(F)cc2)[C@@H]1[N+](=O)[O-].
What is the InChIKey of (2R,3S,4R)-2-(4-fluorophenyl)-4-hydroxy-4-methyl-3-nitrocyclohexane-1,1-dicarbonitrile?
The InChIKey is UEXDOFIDRVUDFB-MELADBBJSA-N. The full InChI is InChI=1S/C15H14FN3O3/c1-14(20)6-7-15(8-17,9-18)12(13(14)19(21)22)10-2-4-11(16)5-3-10/h2-5,12-13,20H,6-7H2,1H3/t12-,13-,14+/m0/s1.
What are the key properties of (2R,3S,4R)-2-(4-fluorophenyl)-4-hydroxy-4-methyl-3-nitrocyclohexane-1,1-dicarbonitrile?
(2R,3S,4R)-2-(4-fluorophenyl)-4-hydroxy-4-methyl-3-nitrocyclohexane-1,1-dicarbonitrile has a molecular weight of 303.29 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-2-(4-fluorophenyl)-4-hydroxy-4-methyl-3-nitrocyclohexane-1,1-dicarbonitrile is sourced from PubChem (CID 45103079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).