2-(2-amino-4-chloro-5-fluoro-N-pentan-3-ylanilino)ethanol

C13H20ClFN2O — CID 66078601

IUPAC2-(2-amino-4-chloro-5-fluoro-N-pentan-3-ylanilino)ethanol
SMILESCCC(CC)N(CCO)c1cc(F)c(Cl)cc1N
InChIInChI=1S/C13H20ClFN2O/c1-3-9(4-2)17(5-6-18)13-8-11(15)10(14)7-12(13)16/h7-9,18H,3-6,16H2,1-2H3
InChIKeyZTHOJKDXMWCURB-UHFFFAOYSA-N
MW274.77 g/mol
LogP3.05
Rot. Bonds6

About 2-(2-amino-4-chloro-5-fluoro-N-pentan-3-ylanilino)ethanol

2-(2-amino-4-chloro-5-fluoro-N-pentan-3-ylanilino)ethanol (PubChem CID 66078601) has the molecular formula C13H20ClFN2O and a molecular weight of 274.77 g/mol. Its IUPAC name is 2-(2-amino-4-chloro-5-fluoro-N-pentan-3-ylanilino)ethanol.

Molecular Properties

Compound Name2-(2-amino-4-chloro-5-fluoro-N-pentan-3-ylanilino)ethanol
PubChem CID66078601
Molecular FormulaC13H20ClFN2O
Molecular Weight274.77 g/mol
Exact Mass274.12
IUPAC Name2-(2-amino-4-chloro-5-fluoro-N-pentan-3-ylanilino)ethanol
SMILESCCC(CC)N(CCO)c1cc(F)c(Cl)cc1N
InChIInChI=1S/C13H20ClFN2O/c1-3-9(4-2)17(5-6-18)13-8-11(15)10(14)7-12(13)16/h7-9,18H,3-6,16H2,1-2H3
InChIKeyZTHOJKDXMWCURB-UHFFFAOYSA-N
XLogP3.05
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.77
LogP ≤ 53.05
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-pentan-3-ylanilino)ethanol?
The IUPAC name of 2-(2-amino-4-chloro-5-fluoro-N-pentan-3-ylanilino)ethanol (CID 66078601) is 2-(2-amino-4-chloro-5-fluoro-N-pentan-3-ylanilino)ethanol.
What is the SMILES notation for 2-(2-amino-4-chloro-5-fluoro-N-pentan-3-ylanilino)ethanol?
The canonical SMILES for 2-(2-amino-4-chloro-5-fluoro-N-pentan-3-ylanilino)ethanol is CCC(CC)N(CCO)c1cc(F)c(Cl)cc1N.
What is the InChIKey of 2-(2-amino-4-chloro-5-fluoro-N-pentan-3-ylanilino)ethanol?
The InChIKey is ZTHOJKDXMWCURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClFN2O/c1-3-9(4-2)17(5-6-18)13-8-11(15)10(14)7-12(13)16/h7-9,18H,3-6,16H2,1-2H3.
What are the key properties of 2-(2-amino-4-chloro-5-fluoro-N-pentan-3-ylanilino)ethanol?
2-(2-amino-4-chloro-5-fluoro-N-pentan-3-ylanilino)ethanol has a molecular weight of 274.77 g/mol, XLogP of 3.05, 6 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-pentan-3-ylanilino)ethanol is sourced from PubChem (CID 66078601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).