2-[4-amino-2-(difluoromethyl)anilino]propane-1,3-diol

C10H14F2N2O2 — CID 65310224

IUPAC2-[4-amino-2-(difluoromethyl)anilino]propane-1,3-diol
SMILESNc1ccc(NC(CO)CO)c(C(F)F)c1
InChIInChI=1S/C10H14F2N2O2/c11-10(12)8-3-6(13)1-2-9(8)14-7(4-15)5-16/h1-3,7,10,14-16H,4-5,13H2
InChIKeyCWGZWLJWLCLNQF-UHFFFAOYSA-N
MW232.23 g/mol
LogP0.97
Rot. Bonds5

About 2-[4-amino-2-(difluoromethyl)anilino]propane-1,3-diol

2-[4-amino-2-(difluoromethyl)anilino]propane-1,3-diol (PubChem CID 65310224) has the molecular formula C10H14F2N2O2 and a molecular weight of 232.23 g/mol. Its IUPAC name is 2-[4-amino-2-(difluoromethyl)anilino]propane-1,3-diol.

Molecular Properties

Compound Name2-[4-amino-2-(difluoromethyl)anilino]propane-1,3-diol
PubChem CID65310224
Molecular FormulaC10H14F2N2O2
Molecular Weight232.23 g/mol
Exact Mass232.10
IUPAC Name2-[4-amino-2-(difluoromethyl)anilino]propane-1,3-diol
SMILESNc1ccc(NC(CO)CO)c(C(F)F)c1
InChIInChI=1S/C10H14F2N2O2/c11-10(12)8-3-6(13)1-2-9(8)14-7(4-15)5-16/h1-3,7,10,14-16H,4-5,13H2
InChIKeyCWGZWLJWLCLNQF-UHFFFAOYSA-N
XLogP0.97
TPSA78.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-amino-2-(difluoromethyl)anilino]-4-methoxybutan-1-ol
CID 106153624
2-(difluoromethyl)-1-N-(2,2,2-trifluoroethyl)benzene-1,4-diamine
CID 63749720
2-[4-amino-2-(difluoromethyl)anilino]-N-ethylacetamide
CID 63734081
2-(difluoromethyl)-1-N-(2-methylbutan-2-yl)benzene-1,4-diamine
CID 63750242
2-(difluoromethyl)-1-N-(1-thiophen-2-ylpropyl)benzene-1,4-diamine
CID 63734094
2-(difluoromethyl)-1-N-(2-methylsulfonylethyl)benzene-1,4-diamine
CID 55230611
2-(difluoromethyl)-1-N-(2,6-difluorophenyl)benzene-1,4-diamine
CID 63748294
3-[4-amino-2-(difluoromethyl)anilino]-3-methylbutanamide
CID 106095545
2-(difluoromethyl)-1-N-(1-thiophen-3-ylethyl)benzene-1,4-diamine
CID 63735993
2-(difluoromethyl)-1-N-octylbenzene-1,4-diamine
CID 115566133
1-N-(2,6-dibromophenyl)-2-(difluoromethyl)benzene-1,4-diamine
CID 107596454
1-N-cyclobutyl-2-(difluoromethyl)benzene-1,4-diamine
CID 63734282

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-2-(difluoromethyl)anilino]propane-1,3-diol?
The IUPAC name of 2-[4-amino-2-(difluoromethyl)anilino]propane-1,3-diol (CID 65310224) is 2-[4-amino-2-(difluoromethyl)anilino]propane-1,3-diol.
What is the SMILES notation for 2-[4-amino-2-(difluoromethyl)anilino]propane-1,3-diol?
The canonical SMILES for 2-[4-amino-2-(difluoromethyl)anilino]propane-1,3-diol is Nc1ccc(NC(CO)CO)c(C(F)F)c1.
What is the InChIKey of 2-[4-amino-2-(difluoromethyl)anilino]propane-1,3-diol?
The InChIKey is CWGZWLJWLCLNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2N2O2/c11-10(12)8-3-6(13)1-2-9(8)14-7(4-15)5-16/h1-3,7,10,14-16H,4-5,13H2.
What are the key properties of 2-[4-amino-2-(difluoromethyl)anilino]propane-1,3-diol?
2-[4-amino-2-(difluoromethyl)anilino]propane-1,3-diol has a molecular weight of 232.23 g/mol, XLogP of 0.97, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-2-(difluoromethyl)anilino]propane-1,3-diol is sourced from PubChem (CID 65310224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).