2-[1-(4-chloro-3-nitroanilino)ethyl]-5-fluorophenol

C14H12ClFN2O3 — CID 63066576

IUPAC2-[1-(4-chloro-3-nitroanilino)ethyl]-5-fluorophenol
SMILESCC(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(F)cc1O
InChIInChI=1S/C14H12ClFN2O3/c1-8(11-4-2-9(16)6-14(11)19)17-10-3-5-12(15)13(7-10)18(20)21/h2-8,17,19H,1H3
InChIKeyBFTINJMTMLJHDU-UHFFFAOYSA-N
MW310.71 g/mol
LogP4.27
Rot. Bonds4

About 2-[1-(4-chloro-3-nitroanilino)ethyl]-5-fluorophenol

2-[1-(4-chloro-3-nitroanilino)ethyl]-5-fluorophenol (PubChem CID 63066576) has the molecular formula C14H12ClFN2O3 and a molecular weight of 310.71 g/mol. Its IUPAC name is 2-[1-(4-chloro-3-nitroanilino)ethyl]-5-fluorophenol.

Molecular Properties

Compound Name2-[1-(4-chloro-3-nitroanilino)ethyl]-5-fluorophenol
PubChem CID63066576
Molecular FormulaC14H12ClFN2O3
Molecular Weight310.71 g/mol
Exact Mass310.05
IUPAC Name2-[1-(4-chloro-3-nitroanilino)ethyl]-5-fluorophenol
SMILESCC(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(F)cc1O
InChIInChI=1S/C14H12ClFN2O3/c1-8(11-4-2-9(16)6-14(11)19)17-10-3-5-12(15)13(7-10)18(20)21/h2-8,17,19H,1H3
InChIKeyBFTINJMTMLJHDU-UHFFFAOYSA-N
XLogP4.27
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.71
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[1-(4-chloro-3-nitroanilino)ethyl]-5-fluorophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-nitroaniline
CID 43785747
N-[1-(2-chloro-4-fluorophenyl)ethyl]-4-methyl-3-nitroaniline
CID 43785537
N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-chloro-3-nitroaniline
CID 82774955
2-[1-(3-chloro-4-ethoxyanilino)ethyl]-5-fluorophenol
CID 63067302
4-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]benzenesulfonamide
CID 63066353
2-[1-(3-chloro-5-fluoroanilino)ethyl]-5-fluorophenol
CID 104584071
2-(4-chloro-3-nitroanilino)propanoic acid
CID 66174319
5-fluoro-2-[1-(4-iodoanilino)ethyl]phenol
CID 63065839
5-fluoro-2-[1-(2-fluoro-5-nitroanilino)ethyl]phenol
CID 63066413
5-[1-(2-chloro-4-fluorophenyl)ethylamino]-2-methylphenol
CID 107701003
3-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-4-nitroaniline
CID 82865314
5-fluoro-2-[1-[4-(trifluoromethyl)anilino]ethyl]phenol
CID 63065466

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chloro-3-nitroanilino)ethyl]-5-fluorophenol?
The IUPAC name of 2-[1-(4-chloro-3-nitroanilino)ethyl]-5-fluorophenol (CID 63066576) is 2-[1-(4-chloro-3-nitroanilino)ethyl]-5-fluorophenol.
What is the SMILES notation for 2-[1-(4-chloro-3-nitroanilino)ethyl]-5-fluorophenol?
The canonical SMILES for 2-[1-(4-chloro-3-nitroanilino)ethyl]-5-fluorophenol is CC(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(F)cc1O.
What is the InChIKey of 2-[1-(4-chloro-3-nitroanilino)ethyl]-5-fluorophenol?
The InChIKey is BFTINJMTMLJHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O3/c1-8(11-4-2-9(16)6-14(11)19)17-10-3-5-12(15)13(7-10)18(20)21/h2-8,17,19H,1H3.
What are the key properties of 2-[1-(4-chloro-3-nitroanilino)ethyl]-5-fluorophenol?
2-[1-(4-chloro-3-nitroanilino)ethyl]-5-fluorophenol has a molecular weight of 310.71 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chloro-3-nitroanilino)ethyl]-5-fluorophenol is sourced from PubChem (CID 63066576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).