cis-(1R,2S)-4-(2-fluoro-4-nitrophenyl)cyclohexane-1,2-diol

C12H14FNO4 — CID 59994611

IUPACcis-(1R,2S)-4-(2-fluoro-4-nitrophenyl)cyclohexane-1,2-diol
SMILESO=[N+]([O-])c1ccc(C2CC[C@@H](O)[C@@H](O)C2)c(F)c1
InChIInChI=1S/C12H14FNO4/c13-10-6-8(14(17)18)2-3-9(10)7-1-4-11(15)12(16)5-7/h2-3,6-7,11-12,15-16H,1,4-5H2/t7?,11-,12+/m1/s1
InChIKeyWABOUMJCIAUXKH-BMVHATROSA-N
MW255.25 g/mol
LogP1.72
Rot. Bonds2

About cis-(1R,2S)-4-(2-fluoro-4-nitrophenyl)cyclohexane-1,2-diol

cis-(1R,2S)-4-(2-fluoro-4-nitrophenyl)cyclohexane-1,2-diol (PubChem CID 59994611) has the molecular formula C12H14FNO4 and a molecular weight of 255.25 g/mol. Its IUPAC name is cis-(1R,2S)-4-(2-fluoro-4-nitrophenyl)cyclohexane-1,2-diol.

Molecular Properties

Compound Namecis-(1R,2S)-4-(2-fluoro-4-nitrophenyl)cyclohexane-1,2-diol
PubChem CID59994611
Molecular FormulaC12H14FNO4
Molecular Weight255.25 g/mol
Exact Mass255.09
IUPAC Namecis-(1R,2S)-4-(2-fluoro-4-nitrophenyl)cyclohexane-1,2-diol
SMILESO=[N+]([O-])c1ccc(C2CC[C@@H](O)[C@@H](O)C2)c(F)c1
InChIInChI=1S/C12H14FNO4/c13-10-6-8(14(17)18)2-3-9(10)7-1-4-11(15)12(16)5-7/h2-3,6-7,11-12,15-16H,1,4-5H2/t7?,11-,12+/m1/s1
InChIKeyWABOUMJCIAUXKH-BMVHATROSA-N
XLogP1.72
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 51.72
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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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-4-(2-fluoro-4-nitrophenyl)cyclohexane-1,2-diol?
The IUPAC name of cis-(1R,2S)-4-(2-fluoro-4-nitrophenyl)cyclohexane-1,2-diol (CID 59994611) is cis-(1R,2S)-4-(2-fluoro-4-nitrophenyl)cyclohexane-1,2-diol.
What is the SMILES notation for cis-(1R,2S)-4-(2-fluoro-4-nitrophenyl)cyclohexane-1,2-diol?
The canonical SMILES for cis-(1R,2S)-4-(2-fluoro-4-nitrophenyl)cyclohexane-1,2-diol is O=[N+]([O-])c1ccc(C2CC[C@@H](O)[C@@H](O)C2)c(F)c1.
What is the InChIKey of cis-(1R,2S)-4-(2-fluoro-4-nitrophenyl)cyclohexane-1,2-diol?
The InChIKey is WABOUMJCIAUXKH-BMVHATROSA-N. The full InChI is InChI=1S/C12H14FNO4/c13-10-6-8(14(17)18)2-3-9(10)7-1-4-11(15)12(16)5-7/h2-3,6-7,11-12,15-16H,1,4-5H2/t7?,11-,12+/m1/s1.
What are the key properties of cis-(1R,2S)-4-(2-fluoro-4-nitrophenyl)cyclohexane-1,2-diol?
cis-(1R,2S)-4-(2-fluoro-4-nitrophenyl)cyclohexane-1,2-diol has a molecular weight of 255.25 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-4-(2-fluoro-4-nitrophenyl)cyclohexane-1,2-diol is sourced from PubChem (CID 59994611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).