3-[4-(difluoromethoxy)-3-(trifluoromethyl)anilino]propane-1,2-diol

C11H12F5NO3 — CID 168594474

IUPAC3-[4-(difluoromethoxy)-3-(trifluoromethyl)anilino]propane-1,2-diol
SMILESOCC(O)CNc1ccc(OC(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C11H12F5NO3/c12-10(13)20-9-2-1-6(17-4-7(19)5-18)3-8(9)11(14,15)16/h1-3,7,10,17-19H,4-5H2
InChIKeyFJBWLRJMDYGDDE-UHFFFAOYSA-N
MW301.21 g/mol
LogP2.07
Rot. Bonds6

About 3-[4-(difluoromethoxy)-3-(trifluoromethyl)anilino]propane-1,2-diol

3-[4-(difluoromethoxy)-3-(trifluoromethyl)anilino]propane-1,2-diol (PubChem CID 168594474) has the molecular formula C11H12F5NO3 and a molecular weight of 301.21 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)-3-(trifluoromethyl)anilino]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)-3-(trifluoromethyl)anilino]propane-1,2-diol
PubChem CID168594474
Molecular FormulaC11H12F5NO3
Molecular Weight301.21 g/mol
Exact Mass301.07
IUPAC Name3-[4-(difluoromethoxy)-3-(trifluoromethyl)anilino]propane-1,2-diol
SMILESOCC(O)CNc1ccc(OC(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C11H12F5NO3/c12-10(13)20-9-2-1-6(17-4-7(19)5-18)3-8(9)11(14,15)16/h1-3,7,10,17-19H,4-5H2
InChIKeyFJBWLRJMDYGDDE-UHFFFAOYSA-N
XLogP2.07
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.21
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-[4-propan-2-yloxy-3-(trifluoromethyl)anilino]propane-1,2-diol
CID 168593176
[4-(difluoromethoxy)-3-(trifluoromethyl)phenyl]thiourea
CID 169359443
3-[3-fluoro-4-(oxetan-3-yloxy)anilino]propane-1,2-diol
CID 168597125
1-(difluoromethoxy)-4-methyl-2-(trifluoromethyl)benzene
CID 118829512
4-[[4-(difluoromethoxy)-3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 122092297
(2S)-3-[3-bromo-5-(trifluoromethyl)anilino]propane-1,2-diol
CID 65490427
3-(3,4-dimethylanilino)propane-1,2-diol
CID 76891516
3-(4-fluoro-3-iodoanilino)propane-1,2-diol
CID 168597274
3-[4-(trifluoromethylsulfonyl)anilino]propane-1,2-diol
CID 66175657
3-[2-bromo-4,5-bis(trifluoromethyl)anilino]propane-1,2-diol
CID 168595054
3-[4-(3,5-dichlorophenyl)anilino]propane-1,2-diol
CID 168593759
3-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]propane-1,2-diol
CID 66176537

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)-3-(trifluoromethyl)anilino]propane-1,2-diol?
The IUPAC name of 3-[4-(difluoromethoxy)-3-(trifluoromethyl)anilino]propane-1,2-diol (CID 168594474) is 3-[4-(difluoromethoxy)-3-(trifluoromethyl)anilino]propane-1,2-diol.
What is the SMILES notation for 3-[4-(difluoromethoxy)-3-(trifluoromethyl)anilino]propane-1,2-diol?
The canonical SMILES for 3-[4-(difluoromethoxy)-3-(trifluoromethyl)anilino]propane-1,2-diol is OCC(O)CNc1ccc(OC(F)F)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-(difluoromethoxy)-3-(trifluoromethyl)anilino]propane-1,2-diol?
The InChIKey is FJBWLRJMDYGDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F5NO3/c12-10(13)20-9-2-1-6(17-4-7(19)5-18)3-8(9)11(14,15)16/h1-3,7,10,17-19H,4-5H2.
What are the key properties of 3-[4-(difluoromethoxy)-3-(trifluoromethyl)anilino]propane-1,2-diol?
3-[4-(difluoromethoxy)-3-(trifluoromethyl)anilino]propane-1,2-diol has a molecular weight of 301.21 g/mol, XLogP of 2.07, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)-3-(trifluoromethyl)anilino]propane-1,2-diol is sourced from PubChem (CID 168594474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).