1-(6-amino-3-chloro-2-fluoroanilino)-4-methoxy-2-methylbutan-2-ol

C12H18ClFN2O2 — CID 114271170

IUPAC1-(6-amino-3-chloro-2-fluoroanilino)-4-methoxy-2-methylbutan-2-ol
SMILESCOCCC(C)(O)CNc1c(N)ccc(Cl)c1F
InChIInChI=1S/C12H18ClFN2O2/c1-12(17,5-6-18-2)7-16-11-9(15)4-3-8(13)10(11)14/h3-4,16-17H,5-7,15H2,1-2H3
InChIKeyAOJSYYHBOBYBPU-UHFFFAOYSA-N
MW276.74 g/mol
LogP2.26
Rot. Bonds6

About 1-(6-amino-3-chloro-2-fluoroanilino)-4-methoxy-2-methylbutan-2-ol

1-(6-amino-3-chloro-2-fluoroanilino)-4-methoxy-2-methylbutan-2-ol (PubChem CID 114271170) has the molecular formula C12H18ClFN2O2 and a molecular weight of 276.74 g/mol. Its IUPAC name is 1-(6-amino-3-chloro-2-fluoroanilino)-4-methoxy-2-methylbutan-2-ol.

Molecular Properties

Compound Name1-(6-amino-3-chloro-2-fluoroanilino)-4-methoxy-2-methylbutan-2-ol
PubChem CID114271170
Molecular FormulaC12H18ClFN2O2
Molecular Weight276.74 g/mol
Exact Mass276.10
IUPAC Name1-(6-amino-3-chloro-2-fluoroanilino)-4-methoxy-2-methylbutan-2-ol
SMILESCOCCC(C)(O)CNc1c(N)ccc(Cl)c1F
InChIInChI=1S/C12H18ClFN2O2/c1-12(17,5-6-18-2)7-16-11-9(15)4-3-8(13)10(11)14/h3-4,16-17H,5-7,15H2,1-2H3
InChIKeyAOJSYYHBOBYBPU-UHFFFAOYSA-N
XLogP2.26
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.74
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-3-chloro-2-fluoroanilino)-4-methoxy-2-methylbutan-2-ol?
The IUPAC name of 1-(6-amino-3-chloro-2-fluoroanilino)-4-methoxy-2-methylbutan-2-ol (CID 114271170) is 1-(6-amino-3-chloro-2-fluoroanilino)-4-methoxy-2-methylbutan-2-ol.
What is the SMILES notation for 1-(6-amino-3-chloro-2-fluoroanilino)-4-methoxy-2-methylbutan-2-ol?
The canonical SMILES for 1-(6-amino-3-chloro-2-fluoroanilino)-4-methoxy-2-methylbutan-2-ol is COCCC(C)(O)CNc1c(N)ccc(Cl)c1F.
What is the InChIKey of 1-(6-amino-3-chloro-2-fluoroanilino)-4-methoxy-2-methylbutan-2-ol?
The InChIKey is AOJSYYHBOBYBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClFN2O2/c1-12(17,5-6-18-2)7-16-11-9(15)4-3-8(13)10(11)14/h3-4,16-17H,5-7,15H2,1-2H3.
What are the key properties of 1-(6-amino-3-chloro-2-fluoroanilino)-4-methoxy-2-methylbutan-2-ol?
1-(6-amino-3-chloro-2-fluoroanilino)-4-methoxy-2-methylbutan-2-ol has a molecular weight of 276.74 g/mol, XLogP of 2.26, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-3-chloro-2-fluoroanilino)-4-methoxy-2-methylbutan-2-ol is sourced from PubChem (CID 114271170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).