2-(2-amino-4-chloro-5-fluoroanilino)-2-ethylbutan-1-ol

C12H18ClFN2O — CID 66076670

IUPAC2-(2-amino-4-chloro-5-fluoroanilino)-2-ethylbutan-1-ol
SMILESCCC(CC)(CO)Nc1cc(F)c(Cl)cc1N
InChIInChI=1S/C12H18ClFN2O/c1-3-12(4-2,7-17)16-11-6-9(14)8(13)5-10(11)15/h5-6,16-17H,3-4,7,15H2,1-2H3
InChIKeyPJWHPLBEMYGHFK-UHFFFAOYSA-N
MW260.74 g/mol
LogP3.02
Rot. Bonds5

About 2-(2-amino-4-chloro-5-fluoroanilino)-2-ethylbutan-1-ol

2-(2-amino-4-chloro-5-fluoroanilino)-2-ethylbutan-1-ol (PubChem CID 66076670) has the molecular formula C12H18ClFN2O and a molecular weight of 260.74 g/mol. Its IUPAC name is 2-(2-amino-4-chloro-5-fluoroanilino)-2-ethylbutan-1-ol.

Molecular Properties

Compound Name2-(2-amino-4-chloro-5-fluoroanilino)-2-ethylbutan-1-ol
PubChem CID66076670
Molecular FormulaC12H18ClFN2O
Molecular Weight260.74 g/mol
Exact Mass260.11
IUPAC Name2-(2-amino-4-chloro-5-fluoroanilino)-2-ethylbutan-1-ol
SMILESCCC(CC)(CO)Nc1cc(F)c(Cl)cc1N
InChIInChI=1S/C12H18ClFN2O/c1-3-12(4-2,7-17)16-11-6-9(14)8(13)5-10(11)15/h5-6,16-17H,3-4,7,15H2,1-2H3
InChIKeyPJWHPLBEMYGHFK-UHFFFAOYSA-N
XLogP3.02
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.74
LogP ≤ 53.02
H-Bond Donors ≤ 53
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-fluoroanilino)-2-ethylbutan-1-ol?
The IUPAC name of 2-(2-amino-4-chloro-5-fluoroanilino)-2-ethylbutan-1-ol (CID 66076670) is 2-(2-amino-4-chloro-5-fluoroanilino)-2-ethylbutan-1-ol.
What is the SMILES notation for 2-(2-amino-4-chloro-5-fluoroanilino)-2-ethylbutan-1-ol?
The canonical SMILES for 2-(2-amino-4-chloro-5-fluoroanilino)-2-ethylbutan-1-ol is CCC(CC)(CO)Nc1cc(F)c(Cl)cc1N.
What is the InChIKey of 2-(2-amino-4-chloro-5-fluoroanilino)-2-ethylbutan-1-ol?
The InChIKey is PJWHPLBEMYGHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClFN2O/c1-3-12(4-2,7-17)16-11-6-9(14)8(13)5-10(11)15/h5-6,16-17H,3-4,7,15H2,1-2H3.
What are the key properties of 2-(2-amino-4-chloro-5-fluoroanilino)-2-ethylbutan-1-ol?
2-(2-amino-4-chloro-5-fluoroanilino)-2-ethylbutan-1-ol has a molecular weight of 260.74 g/mol, XLogP of 3.02, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-chloro-5-fluoroanilino)-2-ethylbutan-1-ol is sourced from PubChem (CID 66076670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).