(1R,2S,3S)-3-[2-(5-fluoro-2-nitrophenyl)ethyl]cyclohexane-1,2-diol

C14H18FNO4 — CID 118242698

IUPAC(1R,2S,3S)-3-[2-(5-fluoro-2-nitrophenyl)ethyl]cyclohexane-1,2-diol
SMILESO=[N+]([O-])c1ccc(F)cc1CC[C@@H]1CCC[C@@H](O)[C@H]1O
InChIInChI=1S/C14H18FNO4/c15-11-6-7-12(16(19)20)10(8-11)5-4-9-2-1-3-13(17)14(9)18/h6-9,13-14,17-18H,1-5H2/t9-,13+,14-/m0/s1
InChIKeyRBPOSQPFEXLKMV-FZZIBODNSA-N
MW283.30 g/mol
LogP2.19
Rot. Bonds4

About (1R,2S,3S)-3-[2-(5-fluoro-2-nitrophenyl)ethyl]cyclohexane-1,2-diol

(1R,2S,3S)-3-[2-(5-fluoro-2-nitrophenyl)ethyl]cyclohexane-1,2-diol (PubChem CID 118242698) has the molecular formula C14H18FNO4 and a molecular weight of 283.30 g/mol. Its IUPAC name is (1R,2S,3S)-3-[2-(5-fluoro-2-nitrophenyl)ethyl]cyclohexane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3S)-3-[2-(5-fluoro-2-nitrophenyl)ethyl]cyclohexane-1,2-diol
PubChem CID118242698
Molecular FormulaC14H18FNO4
Molecular Weight283.30 g/mol
Exact Mass283.12
IUPAC Name(1R,2S,3S)-3-[2-(5-fluoro-2-nitrophenyl)ethyl]cyclohexane-1,2-diol
SMILESO=[N+]([O-])c1ccc(F)cc1CC[C@@H]1CCC[C@@H](O)[C@H]1O
InChIInChI=1S/C14H18FNO4/c15-11-6-7-12(16(19)20)10(8-11)5-4-9-2-1-3-13(17)14(9)18/h6-9,13-14,17-18H,1-5H2/t9-,13+,14-/m0/s1
InChIKeyRBPOSQPFEXLKMV-FZZIBODNSA-N
XLogP2.19
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-(4-Fluoro-2-nitrophenyl)ethanol
CID 22236583
5-(2-Nitrophenyl)pentan-1-ol
CID 67629315
2-(2-Fluoro-6-nitrophenyl)ethan-1-ol
CID 15691447
4-(5-Fluoro-2-nitrophenyl)cyclohexan-1-ol
CID 21899129
2-(2-Fluoro-6-nitrophenyl)propane-1,3-diol
CID 46941305
(2S,3R)-3-(3-fluoro-4-nitrophenyl)butane-1,2-diol
CID 59667873
2-Fluoro-4-(2-fluoro-4-nitro-phenyl)-cyclohexanol
CID 59994589
4-(2-Fluoro-4-nitro-phenyl)-cyclohexanol
CID 59994607
cis-(1R,2S)-4-(2-fluoro-4-nitrophenyl)cyclohexane-1,2-diol
CID 59994611
2-(5-Fluoro-2-nitrophenyl)ethan-1-ol
CID 60022046
3-[(5-Fluoro-2-nitrophenyl)methyl]cyclohexan-1-ol
CID 68233472
trans-(1S,3R)-3-[(2-amino-5-fluorophenyl)methyl]cyclohexan-1-ol
CID 68239252

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S)-3-[2-(5-fluoro-2-nitrophenyl)ethyl]cyclohexane-1,2-diol?
The IUPAC name of (1R,2S,3S)-3-[2-(5-fluoro-2-nitrophenyl)ethyl]cyclohexane-1,2-diol (CID 118242698) is (1R,2S,3S)-3-[2-(5-fluoro-2-nitrophenyl)ethyl]cyclohexane-1,2-diol.
What is the SMILES notation for (1R,2S,3S)-3-[2-(5-fluoro-2-nitrophenyl)ethyl]cyclohexane-1,2-diol?
The canonical SMILES for (1R,2S,3S)-3-[2-(5-fluoro-2-nitrophenyl)ethyl]cyclohexane-1,2-diol is O=[N+]([O-])c1ccc(F)cc1CC[C@@H]1CCC[C@@H](O)[C@H]1O.
What is the InChIKey of (1R,2S,3S)-3-[2-(5-fluoro-2-nitrophenyl)ethyl]cyclohexane-1,2-diol?
The InChIKey is RBPOSQPFEXLKMV-FZZIBODNSA-N. The full InChI is InChI=1S/C14H18FNO4/c15-11-6-7-12(16(19)20)10(8-11)5-4-9-2-1-3-13(17)14(9)18/h6-9,13-14,17-18H,1-5H2/t9-,13+,14-/m0/s1.
What are the key properties of (1R,2S,3S)-3-[2-(5-fluoro-2-nitrophenyl)ethyl]cyclohexane-1,2-diol?
(1R,2S,3S)-3-[2-(5-fluoro-2-nitrophenyl)ethyl]cyclohexane-1,2-diol has a molecular weight of 283.30 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S)-3-[2-(5-fluoro-2-nitrophenyl)ethyl]cyclohexane-1,2-diol is sourced from PubChem (CID 118242698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).