2-(2-chloro-5-methyl-4-nitroanilino)-1-(2-fluorophenyl)ethanol

C15H14ClFN2O3 — CID 133351530

IUPAC2-(2-chloro-5-methyl-4-nitroanilino)-1-(2-fluorophenyl)ethanol
SMILESCc1cc(NCC(O)c2ccccc2F)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14ClFN2O3/c1-9-6-13(11(16)7-14(9)19(21)22)18-8-15(20)10-4-2-3-5-12(10)17/h2-7,15,18,20H,8H2,1H3
InChIKeyMSHOECLPQYWGTO-UHFFFAOYSA-N
MW324.74 g/mol
LogP3.84
Rot. Bonds5

About 2-(2-chloro-5-methyl-4-nitroanilino)-1-(2-fluorophenyl)ethanol

2-(2-chloro-5-methyl-4-nitroanilino)-1-(2-fluorophenyl)ethanol (PubChem CID 133351530) has the molecular formula C15H14ClFN2O3 and a molecular weight of 324.74 g/mol. Its IUPAC name is 2-(2-chloro-5-methyl-4-nitroanilino)-1-(2-fluorophenyl)ethanol.

Molecular Properties

Compound Name2-(2-chloro-5-methyl-4-nitroanilino)-1-(2-fluorophenyl)ethanol
PubChem CID133351530
Molecular FormulaC15H14ClFN2O3
Molecular Weight324.74 g/mol
Exact Mass324.07
IUPAC Name2-(2-chloro-5-methyl-4-nitroanilino)-1-(2-fluorophenyl)ethanol
SMILESCc1cc(NCC(O)c2ccccc2F)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14ClFN2O3/c1-9-6-13(11(16)7-14(9)19(21)22)18-8-15(20)10-4-2-3-5-12(10)17/h2-7,15,18,20H,8H2,1H3
InChIKeyMSHOECLPQYWGTO-UHFFFAOYSA-N
XLogP3.84
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.74
LogP ≤ 53.84
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-(2-chloro-4-methylanilino)-1-(2-fluorophenyl)ethanol
CID 60901932
4-[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]-N-methyl-3-nitrobenzamide
CID 94805755
1-(2-fluorophenyl)-2-[(2-methyl-8-nitroquinolin-4-yl)amino]ethanol
CID 133436618
4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzenesulfonamide
CID 55681041
2-(3-chloro-4-methylanilino)-1-(2-fluorophenyl)ethanol
CID 60898395
2-[(5-chloro-2-nitrophenyl)methylamino]-1-(2-fluorophenyl)ethanol
CID 111440124
1-(2-fluorophenyl)-2-[(5-nitroquinolin-8-yl)amino]ethanol
CID 133351529
2-(2-bromo-5-chloroanilino)-1-(2-fluorophenyl)ethanol
CID 81279974
2-(2,4-difluoroanilino)-1-(2-fluorophenyl)ethanol
CID 60901832
2-(4-chloro-2-nitrophenoxy)-1-(2-fluorophenyl)ethanol
CID 110885131
N'-(4-fluoro-5-methyl-2-nitrophenyl)-1-phenylethane-1,2-diamine
CID 103594153
2-(2-chloro-5-fluoroanilino)-1-(2-chlorophenyl)ethanol
CID 107528287

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-methyl-4-nitroanilino)-1-(2-fluorophenyl)ethanol?
The IUPAC name of 2-(2-chloro-5-methyl-4-nitroanilino)-1-(2-fluorophenyl)ethanol (CID 133351530) is 2-(2-chloro-5-methyl-4-nitroanilino)-1-(2-fluorophenyl)ethanol.
What is the SMILES notation for 2-(2-chloro-5-methyl-4-nitroanilino)-1-(2-fluorophenyl)ethanol?
The canonical SMILES for 2-(2-chloro-5-methyl-4-nitroanilino)-1-(2-fluorophenyl)ethanol is Cc1cc(NCC(O)c2ccccc2F)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-(2-chloro-5-methyl-4-nitroanilino)-1-(2-fluorophenyl)ethanol?
The InChIKey is MSHOECLPQYWGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2O3/c1-9-6-13(11(16)7-14(9)19(21)22)18-8-15(20)10-4-2-3-5-12(10)17/h2-7,15,18,20H,8H2,1H3.
What are the key properties of 2-(2-chloro-5-methyl-4-nitroanilino)-1-(2-fluorophenyl)ethanol?
2-(2-chloro-5-methyl-4-nitroanilino)-1-(2-fluorophenyl)ethanol has a molecular weight of 324.74 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-methyl-4-nitroanilino)-1-(2-fluorophenyl)ethanol is sourced from PubChem (CID 133351530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).