1-(4-chloro-3-fluorophenyl)-2-(2-methyl-4-nitroanilino)ethanol

C15H14ClFN2O3 — CID 133430931

IUPAC1-(4-chloro-3-fluorophenyl)-2-(2-methyl-4-nitroanilino)ethanol
SMILESCc1cc([N+](=O)[O-])ccc1NCC(O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C15H14ClFN2O3/c1-9-6-11(19(21)22)3-5-14(9)18-8-15(20)10-2-4-12(16)13(17)7-10/h2-7,15,18,20H,8H2,1H3
InChIKeyXEEUIEANCZLTJN-UHFFFAOYSA-N
MW324.74 g/mol
LogP3.84
Rot. Bonds5

About 1-(4-chloro-3-fluorophenyl)-2-(2-methyl-4-nitroanilino)ethanol

1-(4-chloro-3-fluorophenyl)-2-(2-methyl-4-nitroanilino)ethanol (PubChem CID 133430931) has the molecular formula C15H14ClFN2O3 and a molecular weight of 324.74 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-2-(2-methyl-4-nitroanilino)ethanol.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-2-(2-methyl-4-nitroanilino)ethanol
PubChem CID133430931
Molecular FormulaC15H14ClFN2O3
Molecular Weight324.74 g/mol
Exact Mass324.07
IUPAC Name1-(4-chloro-3-fluorophenyl)-2-(2-methyl-4-nitroanilino)ethanol
SMILESCc1cc([N+](=O)[O-])ccc1NCC(O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C15H14ClFN2O3/c1-9-6-11(19(21)22)3-5-14(9)18-8-15(20)10-2-4-12(16)13(17)7-10/h2-7,15,18,20H,8H2,1H3
InChIKeyXEEUIEANCZLTJN-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

1,1,1-trifluoro-3-(2-methyl-4-nitroanilino)propan-2-ol
CID 103720904
1-(4-chloro-3-fluorophenyl)-2-(methylamino)ethanol
CID 62773520
2-(2-bromo-4-fluoroanilino)-1-(4-nitrophenyl)ethanol
CID 115344898
(1R)-2-(3,4-dichloroanilino)-1-(4-nitrophenyl)ethanol
CID 6991040
2-(4-fluoro-2-methylanilino)-1-(4-fluorophenyl)ethanol
CID 60721085
2-(3-fluoro-5-methylanilino)-1-(4-nitrophenyl)ethanol
CID 115345045
2-(2-methyl-5-nitroanilino)-1-thiophen-3-ylethanol
CID 106435938
(1S)-2-(2,4-dinitroanilino)-1-phenylethanol
CID 9311814
1-(4-chloro-3-fluorophenyl)-2-[(4-methylpyrimidin-2-yl)amino]ethanol
CID 133411967
1-(4-chloro-3-fluorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 82887406
2-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-5-nitrobenzenesulfonamide
CID 133308108
1-[(2R)-2-hydroxy-2-phenylethyl]-3-(2-methyl-4-nitrophenyl)urea
CID 99702023

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-2-(2-methyl-4-nitroanilino)ethanol?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-2-(2-methyl-4-nitroanilino)ethanol (CID 133430931) is 1-(4-chloro-3-fluorophenyl)-2-(2-methyl-4-nitroanilino)ethanol.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-2-(2-methyl-4-nitroanilino)ethanol?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-2-(2-methyl-4-nitroanilino)ethanol is Cc1cc([N+](=O)[O-])ccc1NCC(O)c1ccc(Cl)c(F)c1.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-2-(2-methyl-4-nitroanilino)ethanol?
The InChIKey is XEEUIEANCZLTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2O3/c1-9-6-11(19(21)22)3-5-14(9)18-8-15(20)10-2-4-12(16)13(17)7-10/h2-7,15,18,20H,8H2,1H3.
What are the key properties of 1-(4-chloro-3-fluorophenyl)-2-(2-methyl-4-nitroanilino)ethanol?
1-(4-chloro-3-fluorophenyl)-2-(2-methyl-4-nitroanilino)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 1-(4-chloro-3-fluorophenyl)-2-(2-methyl-4-nitroanilino)ethanol is sourced from PubChem (CID 133430931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).