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

C13H18F3NO3 — CID 168593176

IUPAC3-[4-propan-2-yloxy-3-(trifluoromethyl)anilino]propane-1,2-diol
SMILESCC(C)Oc1ccc(NCC(O)CO)cc1C(F)(F)F
InChIInChI=1S/C13H18F3NO3/c1-8(2)20-12-4-3-9(17-6-10(19)7-18)5-11(12)13(14,15)16/h3-5,8,10,17-19H,6-7H2,1-2H3
InChIKeyIIRZATGCIGOIHM-UHFFFAOYSA-N
MW293.29 g/mol
LogP2.26
Rot. Bonds6

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

3-[4-propan-2-yloxy-3-(trifluoromethyl)anilino]propane-1,2-diol (PubChem CID 168593176) has the molecular formula C13H18F3NO3 and a molecular weight of 293.29 g/mol. Its IUPAC name is 3-[4-propan-2-yloxy-3-(trifluoromethyl)anilino]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-propan-2-yloxy-3-(trifluoromethyl)anilino]propane-1,2-diol
PubChem CID168593176
Molecular FormulaC13H18F3NO3
Molecular Weight293.29 g/mol
Exact Mass293.12
IUPAC Name3-[4-propan-2-yloxy-3-(trifluoromethyl)anilino]propane-1,2-diol
SMILESCC(C)Oc1ccc(NCC(O)CO)cc1C(F)(F)F
InChIInChI=1S/C13H18F3NO3/c1-8(2)20-12-4-3-9(17-6-10(19)7-18)5-11(12)13(14,15)16/h3-5,8,10,17-19H,6-7H2,1-2H3
InChIKeyIIRZATGCIGOIHM-UHFFFAOYSA-N
XLogP2.26
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 52.26
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-(difluoromethoxy)-3-(trifluoromethyl)anilino]propane-1,2-diol
CID 168594474
1-[4-chloro-3-(trifluoromethyl)anilino]-3-(2-methylpropoxy)propan-2-ol
CID 60899678
cis-(1S,2R)-2-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 155955537
1-cyclopentyl-3-[4-methyl-3-(trifluoromethyl)anilino]propan-2-ol
CID 103157568
3-(3,4-dimethylanilino)propane-1,2-diol
CID 76891516
N-(2-methylpropyl)-3,4-di(propan-2-yloxy)aniline
CID 83961524
(2R)-3-(4-bromo-3-methylanilino)propane-1,2-diol
CID 70935022
3-[5-methyl-2-(trifluoromethyl)anilino]propane-1,2-diol
CID 168593240
3-(4-methoxy-3-phenylanilino)propane-1,2-diol
CID 168597528
1-(4-amino-3-propan-2-yloxyanilino)-4-methylpentan-2-ol
CID 107151111
1-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]ethanone
CID 118619612
4-(methoxymethyl)-1-propan-2-yloxy-2-(trifluoromethyl)benzene
CID 168922264

Frequently Asked Questions

What is the IUPAC name of 3-[4-propan-2-yloxy-3-(trifluoromethyl)anilino]propane-1,2-diol?
The IUPAC name of 3-[4-propan-2-yloxy-3-(trifluoromethyl)anilino]propane-1,2-diol (CID 168593176) is 3-[4-propan-2-yloxy-3-(trifluoromethyl)anilino]propane-1,2-diol.
What is the SMILES notation for 3-[4-propan-2-yloxy-3-(trifluoromethyl)anilino]propane-1,2-diol?
The canonical SMILES for 3-[4-propan-2-yloxy-3-(trifluoromethyl)anilino]propane-1,2-diol is CC(C)Oc1ccc(NCC(O)CO)cc1C(F)(F)F.
What is the InChIKey of 3-[4-propan-2-yloxy-3-(trifluoromethyl)anilino]propane-1,2-diol?
The InChIKey is IIRZATGCIGOIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO3/c1-8(2)20-12-4-3-9(17-6-10(19)7-18)5-11(12)13(14,15)16/h3-5,8,10,17-19H,6-7H2,1-2H3.
What are the key properties of 3-[4-propan-2-yloxy-3-(trifluoromethyl)anilino]propane-1,2-diol?
3-[4-propan-2-yloxy-3-(trifluoromethyl)anilino]propane-1,2-diol has a molecular weight of 293.29 g/mol, XLogP of 2.26, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-propan-2-yloxy-3-(trifluoromethyl)anilino]propane-1,2-diol is sourced from PubChem (CID 168593176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).