3-[2-methyl-4-(2,2,2-trifluoroethoxy)anilino]propane-1,2-diol

C12H16F3NO3 — CID 168595342

IUPAC3-[2-methyl-4-(2,2,2-trifluoroethoxy)anilino]propane-1,2-diol
SMILESCc1cc(OCC(F)(F)F)ccc1NCC(O)CO
InChIInChI=1S/C12H16F3NO3/c1-8-4-10(19-7-12(13,14)15)2-3-11(8)16-5-9(18)6-17/h2-4,9,16-18H,5-7H2,1H3
InChIKeyVAAYMROPKGZGKM-UHFFFAOYSA-N
MW279.26 g/mol
LogP1.70
Rot. Bonds6

About 3-[2-methyl-4-(2,2,2-trifluoroethoxy)anilino]propane-1,2-diol

3-[2-methyl-4-(2,2,2-trifluoroethoxy)anilino]propane-1,2-diol (PubChem CID 168595342) has the molecular formula C12H16F3NO3 and a molecular weight of 279.26 g/mol. Its IUPAC name is 3-[2-methyl-4-(2,2,2-trifluoroethoxy)anilino]propane-1,2-diol.

Molecular Properties

Compound Name3-[2-methyl-4-(2,2,2-trifluoroethoxy)anilino]propane-1,2-diol
PubChem CID168595342
Molecular FormulaC12H16F3NO3
Molecular Weight279.26 g/mol
Exact Mass279.11
IUPAC Name3-[2-methyl-4-(2,2,2-trifluoroethoxy)anilino]propane-1,2-diol
SMILESCc1cc(OCC(F)(F)F)ccc1NCC(O)CO
InChIInChI=1S/C12H16F3NO3/c1-8-4-10(19-7-12(13,14)15)2-3-11(8)16-5-9(18)6-17/h2-4,9,16-18H,5-7H2,1H3
InChIKeyVAAYMROPKGZGKM-UHFFFAOYSA-N
XLogP1.70
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 51.70
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-[2-methyl-4-(2,2,3,3-tetrafluoropropoxy)anilino]propane-1,2-diol
CID 168594810
1-chloro-3-[4-methyl-2-(2,2,2-trifluoroethoxy)anilino]propan-2-ol
CID 168638588
3-[5-methyl-2-(trifluoromethyl)anilino]propane-1,2-diol
CID 168593240
1-[4-[[4-[[(2R)-2,3-dihydroxypropyl]amino]-3-methylphenyl]-diethylsilyl]-2-methylphenoxy]-3,3-dimethylbutan-2-one
CID 71583171
3-[4-methyl-3-(trifluoromethyl)phenoxy]propane-1,2-diol
CID 70644511
3-[2-fluoro-5-methoxy-3-(trifluoromethyl)anilino]propane-1,2-diol
CID 168596588
3-(4-bromo-2,5-dimethylanilino)propane-1,2-diol
CID 168596082
1-(4-chloro-3-methylphenoxy)-3-(2-methylanilino)propan-2-ol
CID 60901313
2-bromo-1-methyl-4-(2,2,2-trifluoroethoxy)benzene
CID 130995615
2-iodo-1-methyl-4-(2,2,2-trifluoroethoxy)benzene
CID 156598259
3-[2-bromo-4,5-bis(trifluoromethyl)anilino]propane-1,2-diol
CID 168595054
1-(4-fluoro-3-methylphenoxy)-3-(2,2,2-trifluoroethoxy)propan-2-ol
CID 167965168

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-(2,2,2-trifluoroethoxy)anilino]propane-1,2-diol?
The IUPAC name of 3-[2-methyl-4-(2,2,2-trifluoroethoxy)anilino]propane-1,2-diol (CID 168595342) is 3-[2-methyl-4-(2,2,2-trifluoroethoxy)anilino]propane-1,2-diol.
What is the SMILES notation for 3-[2-methyl-4-(2,2,2-trifluoroethoxy)anilino]propane-1,2-diol?
The canonical SMILES for 3-[2-methyl-4-(2,2,2-trifluoroethoxy)anilino]propane-1,2-diol is Cc1cc(OCC(F)(F)F)ccc1NCC(O)CO.
What is the InChIKey of 3-[2-methyl-4-(2,2,2-trifluoroethoxy)anilino]propane-1,2-diol?
The InChIKey is VAAYMROPKGZGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO3/c1-8-4-10(19-7-12(13,14)15)2-3-11(8)16-5-9(18)6-17/h2-4,9,16-18H,5-7H2,1H3.
What are the key properties of 3-[2-methyl-4-(2,2,2-trifluoroethoxy)anilino]propane-1,2-diol?
3-[2-methyl-4-(2,2,2-trifluoroethoxy)anilino]propane-1,2-diol has a molecular weight of 279.26 g/mol, XLogP of 1.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-(2,2,2-trifluoroethoxy)anilino]propane-1,2-diol is sourced from PubChem (CID 168595342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).