3-[5-methyl-2-(trifluoromethyl)anilino]propane-1,2-diol

C11H14F3NO2 — CID 168593240

IUPAC3-[5-methyl-2-(trifluoromethyl)anilino]propane-1,2-diol
SMILESCc1ccc(C(F)(F)F)c(NCC(O)CO)c1
InChIInChI=1S/C11H14F3NO2/c1-7-2-3-9(11(12,13)14)10(4-7)15-5-8(17)6-16/h2-4,8,15-17H,5-6H2,1H3
InChIKeyVHAZCAZVYCVKHB-UHFFFAOYSA-N
MW249.23 g/mol
LogP1.78
Rot. Bonds4

About 3-[5-methyl-2-(trifluoromethyl)anilino]propane-1,2-diol

3-[5-methyl-2-(trifluoromethyl)anilino]propane-1,2-diol (PubChem CID 168593240) has the molecular formula C11H14F3NO2 and a molecular weight of 249.23 g/mol. Its IUPAC name is 3-[5-methyl-2-(trifluoromethyl)anilino]propane-1,2-diol.

Molecular Properties

Compound Name3-[5-methyl-2-(trifluoromethyl)anilino]propane-1,2-diol
PubChem CID168593240
Molecular FormulaC11H14F3NO2
Molecular Weight249.23 g/mol
Exact Mass249.10
IUPAC Name3-[5-methyl-2-(trifluoromethyl)anilino]propane-1,2-diol
SMILESCc1ccc(C(F)(F)F)c(NCC(O)CO)c1
InChIInChI=1S/C11H14F3NO2/c1-7-2-3-9(11(12,13)14)10(4-7)15-5-8(17)6-16/h2-4,8,15-17H,5-6H2,1H3
InChIKeyVHAZCAZVYCVKHB-UHFFFAOYSA-N
XLogP1.78
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-bromo-4,5-bis(trifluoromethyl)anilino]propane-1,2-diol
CID 168595054
N-[2-(2,3-dihydroxypropylamino)-4-methylphenyl]acetamide
CID 168593503
1-[5-bromo-2-(trifluoromethyl)anilino]pentan-2-ol
CID 107286594
3-[(3-hydroxy-2-methylpropyl)amino]-4-(trifluoromethyl)benzonitrile
CID 86797657
3-[2-fluoro-5-methoxy-3-(trifluoromethyl)anilino]propane-1,2-diol
CID 168596588
1-(2-fluoro-5-methylanilino)butan-2-ol
CID 60887090
1-[2-(trifluoromethyl)anilino]butan-2-ol
CID 60887085
3-[2-methyl-4-(2,2,2-trifluoroethoxy)anilino]propane-1,2-diol
CID 168595342
1-(2-chloro-5-methylanilino)butan-2-ol
CID 107634619
3-[2,3-dichloro-6-methyl-5-(trifluoromethyl)anilino]propane-1,2-diol
CID 168597183
[5-methyl-2-(trifluoromethyl)phenyl]hydrazine;hydrochloride
CID 69179187
[5-methyl-2-(trifluoromethyl)phenyl]thiourea
CID 86633158

Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-2-(trifluoromethyl)anilino]propane-1,2-diol?
The IUPAC name of 3-[5-methyl-2-(trifluoromethyl)anilino]propane-1,2-diol (CID 168593240) is 3-[5-methyl-2-(trifluoromethyl)anilino]propane-1,2-diol.
What is the SMILES notation for 3-[5-methyl-2-(trifluoromethyl)anilino]propane-1,2-diol?
The canonical SMILES for 3-[5-methyl-2-(trifluoromethyl)anilino]propane-1,2-diol is Cc1ccc(C(F)(F)F)c(NCC(O)CO)c1.
What is the InChIKey of 3-[5-methyl-2-(trifluoromethyl)anilino]propane-1,2-diol?
The InChIKey is VHAZCAZVYCVKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO2/c1-7-2-3-9(11(12,13)14)10(4-7)15-5-8(17)6-16/h2-4,8,15-17H,5-6H2,1H3.
What are the key properties of 3-[5-methyl-2-(trifluoromethyl)anilino]propane-1,2-diol?
3-[5-methyl-2-(trifluoromethyl)anilino]propane-1,2-diol has a molecular weight of 249.23 g/mol, XLogP of 1.78, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-2-(trifluoromethyl)anilino]propane-1,2-diol is sourced from PubChem (CID 168593240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).