1-[4-(2-chloro-4-nitrophenoxy)-3-fluorophenyl]ethanol

C14H11ClFNO4 — CID 61030672

IUPAC1-[4-(2-chloro-4-nitrophenoxy)-3-fluorophenyl]ethanol
SMILESCC(O)c1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)c(F)c1
InChIInChI=1S/C14H11ClFNO4/c1-8(18)9-2-4-14(12(16)6-9)21-13-5-3-10(17(19)20)7-11(13)15/h2-8,18H,1H3
InChIKeyZQKRRRVKNOETDB-UHFFFAOYSA-N
MW311.70 g/mol
LogP4.23
Rot. Bonds4

About 1-[4-(2-chloro-4-nitrophenoxy)-3-fluorophenyl]ethanol

1-[4-(2-chloro-4-nitrophenoxy)-3-fluorophenyl]ethanol (PubChem CID 61030672) has the molecular formula C14H11ClFNO4 and a molecular weight of 311.70 g/mol. Its IUPAC name is 1-[4-(2-chloro-4-nitrophenoxy)-3-fluorophenyl]ethanol.

Molecular Properties

Compound Name1-[4-(2-chloro-4-nitrophenoxy)-3-fluorophenyl]ethanol
PubChem CID61030672
Molecular FormulaC14H11ClFNO4
Molecular Weight311.70 g/mol
Exact Mass311.04
IUPAC Name1-[4-(2-chloro-4-nitrophenoxy)-3-fluorophenyl]ethanol
SMILESCC(O)c1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)c(F)c1
InChIInChI=1S/C14H11ClFNO4/c1-8(18)9-2-4-14(12(16)6-9)21-13-5-3-10(17(19)20)7-11(13)15/h2-8,18H,1H3
InChIKeyZQKRRRVKNOETDB-UHFFFAOYSA-N
XLogP4.23
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.70
LogP ≤ 54.23
H-Bond Donors ≤ 51
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

1-[3-fluoro-4-(2-fluoro-4-nitrophenoxy)phenyl]ethanol
CID 61038214
(1R)-1-[3-fluoro-4-(2-methyl-5-nitrophenoxy)phenyl]ethanol
CID 63374956
(1R)-1-[4-(2-bromo-5-nitrophenoxy)-3-fluorophenyl]ethanol
CID 103010836
1-[3-bromo-4-(2-fluoro-4-nitrophenoxy)phenyl]ethanol
CID 62911354
(1S)-1-[4-(4-chloro-2-nitrophenoxy)-3-fluorophenyl]ethanol
CID 78938627
(1R)-1-[4-(2-chloro-4-methylphenoxy)-3-fluorophenyl]ethanol
CID 78941905
(1R)-1-[3-fluoro-4-(5-fluoro-2-nitrophenoxy)phenyl]ethanol
CID 63374590
(1S)-1-[3-chloro-4-(2-fluoro-6-nitrophenoxy)phenyl]ethanol
CID 104831920
(1S)-1-[4-(4-bromo-2-nitrophenoxy)-3-fluorophenyl]ethanol
CID 65430184
2-chloro-1-(2,4-dichlorophenoxy)-4-nitrobenzene
CID 2726875
(1R)-1-[3-chloro-4-(2-nitrophenoxy)phenyl]ethanol
CID 63374618
3-chloro-4-(2-fluoro-4-nitrophenoxy)benzaldehyde
CID 47453575

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloro-4-nitrophenoxy)-3-fluorophenyl]ethanol?
The IUPAC name of 1-[4-(2-chloro-4-nitrophenoxy)-3-fluorophenyl]ethanol (CID 61030672) is 1-[4-(2-chloro-4-nitrophenoxy)-3-fluorophenyl]ethanol.
What is the SMILES notation for 1-[4-(2-chloro-4-nitrophenoxy)-3-fluorophenyl]ethanol?
The canonical SMILES for 1-[4-(2-chloro-4-nitrophenoxy)-3-fluorophenyl]ethanol is CC(O)c1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)c(F)c1.
What is the InChIKey of 1-[4-(2-chloro-4-nitrophenoxy)-3-fluorophenyl]ethanol?
The InChIKey is ZQKRRRVKNOETDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFNO4/c1-8(18)9-2-4-14(12(16)6-9)21-13-5-3-10(17(19)20)7-11(13)15/h2-8,18H,1H3.
What are the key properties of 1-[4-(2-chloro-4-nitrophenoxy)-3-fluorophenyl]ethanol?
1-[4-(2-chloro-4-nitrophenoxy)-3-fluorophenyl]ethanol has a molecular weight of 311.70 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloro-4-nitrophenoxy)-3-fluorophenyl]ethanol is sourced from PubChem (CID 61030672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).