1-fluoro-3-(2-methylcyclohexyl)oxy-5-nitrobenzene

C13H16FNO3 — CID 80752281

IUPAC1-fluoro-3-(2-methylcyclohexyl)oxy-5-nitrobenzene
SMILESCC1CCCCC1Oc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16FNO3/c1-9-4-2-3-5-13(9)18-12-7-10(14)6-11(8-12)15(16)17/h6-9,13H,2-5H2,1H3
InChIKeyGKMZXLABTDIDFA-UHFFFAOYSA-N
MW253.27 g/mol
LogP3.69
Rot. Bonds3

About 1-fluoro-3-(2-methylcyclohexyl)oxy-5-nitrobenzene

1-fluoro-3-(2-methylcyclohexyl)oxy-5-nitrobenzene (PubChem CID 80752281) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 1-fluoro-3-(2-methylcyclohexyl)oxy-5-nitrobenzene.

Molecular Properties

Compound Name1-fluoro-3-(2-methylcyclohexyl)oxy-5-nitrobenzene
PubChem CID80752281
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name1-fluoro-3-(2-methylcyclohexyl)oxy-5-nitrobenzene
SMILESCC1CCCCC1Oc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16FNO3/c1-9-4-2-3-5-13(9)18-12-7-10(14)6-11(8-12)15(16)17/h6-9,13H,2-5H2,1H3
InChIKeyGKMZXLABTDIDFA-UHFFFAOYSA-N
XLogP3.69
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

4-fluoro-2-(2-methylcyclohexyl)oxy-1-nitrobenzene
CID 67386160
(3R)-3-(3-fluoro-5-nitrophenoxy)phospholane
CID 71215607
3-(3-fluoro-5-nitrophenoxy)cyclopentan-1-amine
CID 79465301
1-(cyclopropylmethoxy)-3-fluoro-5-nitrobenzene
CID 80752883
N-[(3-fluoro-5-nitrophenyl)methyl]-2-methylcyclopentan-1-amine
CID 112646753
2-(3-methyl-5-nitrophenoxy)cyclopentan-1-amine
CID 113395415
1-(3,5-dimethoxyphenoxy)-3-fluoro-5-nitrobenzene
CID 80752219
(2-methylcyclohexyl) 2,3-dichloro-5-nitrobenzoate
CID 107201348
[(2R,4S)-4-(3-fluoro-5-nitrophenoxy)pyrrolidin-2-yl]methanol
CID 68984308
N-[2-[(1R,2S)-2-methylcyclohexyl]oxy-4-nitrophenyl]methanesulfonamide
CID 14771311
N-cyclohexyl-3-fluoro-N-methyl-5-nitroaniline
CID 80751704
2-[(2R,4R)-4-(3-fluoro-5-nitrophenoxy)pyrrolidin-2-yl]ethanol
CID 142926578

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-(2-methylcyclohexyl)oxy-5-nitrobenzene?
The IUPAC name of 1-fluoro-3-(2-methylcyclohexyl)oxy-5-nitrobenzene (CID 80752281) is 1-fluoro-3-(2-methylcyclohexyl)oxy-5-nitrobenzene.
What is the SMILES notation for 1-fluoro-3-(2-methylcyclohexyl)oxy-5-nitrobenzene?
The canonical SMILES for 1-fluoro-3-(2-methylcyclohexyl)oxy-5-nitrobenzene is CC1CCCCC1Oc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-fluoro-3-(2-methylcyclohexyl)oxy-5-nitrobenzene?
The InChIKey is GKMZXLABTDIDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-9-4-2-3-5-13(9)18-12-7-10(14)6-11(8-12)15(16)17/h6-9,13H,2-5H2,1H3.
What are the key properties of 1-fluoro-3-(2-methylcyclohexyl)oxy-5-nitrobenzene?
1-fluoro-3-(2-methylcyclohexyl)oxy-5-nitrobenzene has a molecular weight of 253.27 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-(2-methylcyclohexyl)oxy-5-nitrobenzene is sourced from PubChem (CID 80752281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).