2-(2-amino-4-chloro-5-fluoro-N-propan-2-ylanilino)ethanol

C11H16ClFN2O — CID 66078406

IUPAC2-(2-amino-4-chloro-5-fluoro-N-propan-2-ylanilino)ethanol
SMILESCC(C)N(CCO)c1cc(F)c(Cl)cc1N
InChIInChI=1S/C11H16ClFN2O/c1-7(2)15(3-4-16)11-6-9(13)8(12)5-10(11)14/h5-7,16H,3-4,14H2,1-2H3
InChIKeyKIMOBXDVFPUICX-UHFFFAOYSA-N
MW246.71 g/mol
LogP2.27
Rot. Bonds4

About 2-(2-amino-4-chloro-5-fluoro-N-propan-2-ylanilino)ethanol

2-(2-amino-4-chloro-5-fluoro-N-propan-2-ylanilino)ethanol (PubChem CID 66078406) has the molecular formula C11H16ClFN2O and a molecular weight of 246.71 g/mol. Its IUPAC name is 2-(2-amino-4-chloro-5-fluoro-N-propan-2-ylanilino)ethanol.

Molecular Properties

Compound Name2-(2-amino-4-chloro-5-fluoro-N-propan-2-ylanilino)ethanol
PubChem CID66078406
Molecular FormulaC11H16ClFN2O
Molecular Weight246.71 g/mol
Exact Mass246.09
IUPAC Name2-(2-amino-4-chloro-5-fluoro-N-propan-2-ylanilino)ethanol
SMILESCC(C)N(CCO)c1cc(F)c(Cl)cc1N
InChIInChI=1S/C11H16ClFN2O/c1-7(2)15(3-4-16)11-6-9(13)8(12)5-10(11)14/h5-7,16H,3-4,14H2,1-2H3
InChIKeyKIMOBXDVFPUICX-UHFFFAOYSA-N
XLogP2.27
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.71
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-chloro-5-fluoro-N-propan-2-ylanilino)ethanol?
The IUPAC name of 2-(2-amino-4-chloro-5-fluoro-N-propan-2-ylanilino)ethanol (CID 66078406) is 2-(2-amino-4-chloro-5-fluoro-N-propan-2-ylanilino)ethanol.
What is the SMILES notation for 2-(2-amino-4-chloro-5-fluoro-N-propan-2-ylanilino)ethanol?
The canonical SMILES for 2-(2-amino-4-chloro-5-fluoro-N-propan-2-ylanilino)ethanol is CC(C)N(CCO)c1cc(F)c(Cl)cc1N.
What is the InChIKey of 2-(2-amino-4-chloro-5-fluoro-N-propan-2-ylanilino)ethanol?
The InChIKey is KIMOBXDVFPUICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClFN2O/c1-7(2)15(3-4-16)11-6-9(13)8(12)5-10(11)14/h5-7,16H,3-4,14H2,1-2H3.
What are the key properties of 2-(2-amino-4-chloro-5-fluoro-N-propan-2-ylanilino)ethanol?
2-(2-amino-4-chloro-5-fluoro-N-propan-2-ylanilino)ethanol has a molecular weight of 246.71 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-chloro-5-fluoro-N-propan-2-ylanilino)ethanol is sourced from PubChem (CID 66078406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).