1-(6-amino-2,3-difluoroanilino)-2,4-dimethylpentan-2-ol

C13H20F2N2O — CID 66180718

IUPAC1-(6-amino-2,3-difluoroanilino)-2,4-dimethylpentan-2-ol
SMILESCC(C)CC(C)(O)CNc1c(N)ccc(F)c1F
InChIInChI=1S/C13H20F2N2O/c1-8(2)6-13(3,18)7-17-12-10(16)5-4-9(14)11(12)15/h4-5,8,17-18H,6-7,16H2,1-3H3
InChIKeyKFPHAGNVNAPSKA-UHFFFAOYSA-N
MW258.31 g/mol
LogP2.76
Rot. Bonds5

About 1-(6-amino-2,3-difluoroanilino)-2,4-dimethylpentan-2-ol

1-(6-amino-2,3-difluoroanilino)-2,4-dimethylpentan-2-ol (PubChem CID 66180718) has the molecular formula C13H20F2N2O and a molecular weight of 258.31 g/mol. Its IUPAC name is 1-(6-amino-2,3-difluoroanilino)-2,4-dimethylpentan-2-ol.

Molecular Properties

Compound Name1-(6-amino-2,3-difluoroanilino)-2,4-dimethylpentan-2-ol
PubChem CID66180718
Molecular FormulaC13H20F2N2O
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name1-(6-amino-2,3-difluoroanilino)-2,4-dimethylpentan-2-ol
SMILESCC(C)CC(C)(O)CNc1c(N)ccc(F)c1F
InChIInChI=1S/C13H20F2N2O/c1-8(2)6-13(3,18)7-17-12-10(16)5-4-9(14)11(12)15/h4-5,8,17-18H,6-7,16H2,1-3H3
InChIKeyKFPHAGNVNAPSKA-UHFFFAOYSA-N
XLogP2.76
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.76
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 1-(6-amino-2,3-difluoroanilino)-2,4-dimethylpentan-2-ol?
The IUPAC name of 1-(6-amino-2,3-difluoroanilino)-2,4-dimethylpentan-2-ol (CID 66180718) is 1-(6-amino-2,3-difluoroanilino)-2,4-dimethylpentan-2-ol.
What is the SMILES notation for 1-(6-amino-2,3-difluoroanilino)-2,4-dimethylpentan-2-ol?
The canonical SMILES for 1-(6-amino-2,3-difluoroanilino)-2,4-dimethylpentan-2-ol is CC(C)CC(C)(O)CNc1c(N)ccc(F)c1F.
What is the InChIKey of 1-(6-amino-2,3-difluoroanilino)-2,4-dimethylpentan-2-ol?
The InChIKey is KFPHAGNVNAPSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2O/c1-8(2)6-13(3,18)7-17-12-10(16)5-4-9(14)11(12)15/h4-5,8,17-18H,6-7,16H2,1-3H3.
What are the key properties of 1-(6-amino-2,3-difluoroanilino)-2,4-dimethylpentan-2-ol?
1-(6-amino-2,3-difluoroanilino)-2,4-dimethylpentan-2-ol has a molecular weight of 258.31 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-2,3-difluoroanilino)-2,4-dimethylpentan-2-ol is sourced from PubChem (CID 66180718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).