1-(6-amino-3-chloro-2-fluoroanilino)-2-methyl-3-methylsulfanylpropan-2-ol

C11H16ClFN2OS — CID 114271169

IUPAC1-(6-amino-3-chloro-2-fluoroanilino)-2-methyl-3-methylsulfanylpropan-2-ol
SMILESCSCC(C)(O)CNc1c(N)ccc(Cl)c1F
InChIInChI=1S/C11H16ClFN2OS/c1-11(16,6-17-2)5-15-10-8(14)4-3-7(12)9(10)13/h3-4,15-16H,5-6,14H2,1-2H3
InChIKeyBQEBBNWEKCUKKT-UHFFFAOYSA-N
MW278.78 g/mol
LogP2.59
Rot. Bonds5

About 1-(6-amino-3-chloro-2-fluoroanilino)-2-methyl-3-methylsulfanylpropan-2-ol

1-(6-amino-3-chloro-2-fluoroanilino)-2-methyl-3-methylsulfanylpropan-2-ol (PubChem CID 114271169) has the molecular formula C11H16ClFN2OS and a molecular weight of 278.78 g/mol. Its IUPAC name is 1-(6-amino-3-chloro-2-fluoroanilino)-2-methyl-3-methylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(6-amino-3-chloro-2-fluoroanilino)-2-methyl-3-methylsulfanylpropan-2-ol
PubChem CID114271169
Molecular FormulaC11H16ClFN2OS
Molecular Weight278.78 g/mol
Exact Mass278.07
IUPAC Name1-(6-amino-3-chloro-2-fluoroanilino)-2-methyl-3-methylsulfanylpropan-2-ol
SMILESCSCC(C)(O)CNc1c(N)ccc(Cl)c1F
InChIInChI=1S/C11H16ClFN2OS/c1-11(16,6-17-2)5-15-10-8(14)4-3-7(12)9(10)13/h3-4,15-16H,5-6,14H2,1-2H3
InChIKeyBQEBBNWEKCUKKT-UHFFFAOYSA-N
XLogP2.59
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 52.59
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)-2-methyl-3-methylsulfanylpropan-2-ol?
The IUPAC name of 1-(6-amino-3-chloro-2-fluoroanilino)-2-methyl-3-methylsulfanylpropan-2-ol (CID 114271169) is 1-(6-amino-3-chloro-2-fluoroanilino)-2-methyl-3-methylsulfanylpropan-2-ol.
What is the SMILES notation for 1-(6-amino-3-chloro-2-fluoroanilino)-2-methyl-3-methylsulfanylpropan-2-ol?
The canonical SMILES for 1-(6-amino-3-chloro-2-fluoroanilino)-2-methyl-3-methylsulfanylpropan-2-ol is CSCC(C)(O)CNc1c(N)ccc(Cl)c1F.
What is the InChIKey of 1-(6-amino-3-chloro-2-fluoroanilino)-2-methyl-3-methylsulfanylpropan-2-ol?
The InChIKey is BQEBBNWEKCUKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClFN2OS/c1-11(16,6-17-2)5-15-10-8(14)4-3-7(12)9(10)13/h3-4,15-16H,5-6,14H2,1-2H3.
What are the key properties of 1-(6-amino-3-chloro-2-fluoroanilino)-2-methyl-3-methylsulfanylpropan-2-ol?
1-(6-amino-3-chloro-2-fluoroanilino)-2-methyl-3-methylsulfanylpropan-2-ol has a molecular weight of 278.78 g/mol, XLogP of 2.59, 5 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)-2-methyl-3-methylsulfanylpropan-2-ol is sourced from PubChem (CID 114271169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).