3-[5-chloro-2-(2,2-difluoroethoxy)anilino]propane-1,2-diol

C11H14ClF2NO3 — CID 168594806

IUPAC3-[5-chloro-2-(2,2-difluoroethoxy)anilino]propane-1,2-diol
SMILESOCC(O)CNc1cc(Cl)ccc1OCC(F)F
InChIInChI=1S/C11H14ClF2NO3/c12-7-1-2-10(18-6-11(13)14)9(3-7)15-4-8(17)5-16/h1-3,8,11,15-17H,4-6H2
InChIKeyZVZHADIJJSHAHU-UHFFFAOYSA-N
MW281.69 g/mol
LogP1.75
Rot. Bonds7

About 3-[5-chloro-2-(2,2-difluoroethoxy)anilino]propane-1,2-diol

3-[5-chloro-2-(2,2-difluoroethoxy)anilino]propane-1,2-diol (PubChem CID 168594806) has the molecular formula C11H14ClF2NO3 and a molecular weight of 281.69 g/mol. Its IUPAC name is 3-[5-chloro-2-(2,2-difluoroethoxy)anilino]propane-1,2-diol.

Molecular Properties

Compound Name3-[5-chloro-2-(2,2-difluoroethoxy)anilino]propane-1,2-diol
PubChem CID168594806
Molecular FormulaC11H14ClF2NO3
Molecular Weight281.69 g/mol
Exact Mass281.06
IUPAC Name3-[5-chloro-2-(2,2-difluoroethoxy)anilino]propane-1,2-diol
SMILESOCC(O)CNc1cc(Cl)ccc1OCC(F)F
InChIInChI=1S/C11H14ClF2NO3/c12-7-1-2-10(18-6-11(13)14)9(3-7)15-4-8(17)5-16/h1-3,8,11,15-17H,4-6H2
InChIKeyZVZHADIJJSHAHU-UHFFFAOYSA-N
XLogP1.75
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.69
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-chloro-3-[5-chloro-2-(difluoromethoxy)anilino]propan-2-ol
CID 168637427
1-chloro-3-[5-chloro-2-(trifluoromethoxy)anilino]propan-2-ol
CID 168640841
2,4-dichloro-1-(2,2-difluoroethoxy)benzene
CID 57262164
3-(2-amino-4-chloroanilino)propane-1,2-diol
CID 66176123
1-(5-chloro-2-methylanilino)-3-(2-fluorophenoxy)propan-2-ol
CID 60903073
3-(5-bromo-2-ethoxyanilino)propane-1,2-diol
CID 168596387
1-(2-bromo-5-chloroanilino)-3-(2-fluorophenoxy)propan-2-ol
CID 81280813
1-(5-chloro-2-methylanilino)-3-(2-methylphenoxy)propan-2-ol
CID 60903378
5-chloro-2-(2,3-dihydroxypropylamino)benzenesulfonic acid
CID 168593744
1-(5-chloro-2-methoxyanilino)-3-(2-methoxyethoxy)propan-2-ol
CID 106989141
1-(2,4-dichlorophenoxy)-3-(2-methylanilino)propan-2-ol
CID 60899964
3-(5-chloro-2-pyrrolidin-1-ylanilino)propane-1,2-diol
CID 168596364

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-(2,2-difluoroethoxy)anilino]propane-1,2-diol?
The IUPAC name of 3-[5-chloro-2-(2,2-difluoroethoxy)anilino]propane-1,2-diol (CID 168594806) is 3-[5-chloro-2-(2,2-difluoroethoxy)anilino]propane-1,2-diol.
What is the SMILES notation for 3-[5-chloro-2-(2,2-difluoroethoxy)anilino]propane-1,2-diol?
The canonical SMILES for 3-[5-chloro-2-(2,2-difluoroethoxy)anilino]propane-1,2-diol is OCC(O)CNc1cc(Cl)ccc1OCC(F)F.
What is the InChIKey of 3-[5-chloro-2-(2,2-difluoroethoxy)anilino]propane-1,2-diol?
The InChIKey is ZVZHADIJJSHAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClF2NO3/c12-7-1-2-10(18-6-11(13)14)9(3-7)15-4-8(17)5-16/h1-3,8,11,15-17H,4-6H2.
What are the key properties of 3-[5-chloro-2-(2,2-difluoroethoxy)anilino]propane-1,2-diol?
3-[5-chloro-2-(2,2-difluoroethoxy)anilino]propane-1,2-diol has a molecular weight of 281.69 g/mol, XLogP of 1.75, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-(2,2-difluoroethoxy)anilino]propane-1,2-diol is sourced from PubChem (CID 168594806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).