4-(methylamino)-1-[3-methyl-4-(trifluoromethyl)phenyl]butane-1,2-diol

C13H18F3NO2 — CID 171890727

IUPAC4-(methylamino)-1-[3-methyl-4-(trifluoromethyl)phenyl]butane-1,2-diol
SMILESCNCCC(O)C(O)c1ccc(C(F)(F)F)c(C)c1
InChIInChI=1S/C13H18F3NO2/c1-8-7-9(3-4-10(8)13(14,15)16)12(19)11(18)5-6-17-2/h3-4,7,11-12,17-19H,5-6H2,1-2H3
InChIKeyAPQWTDODPGNORC-UHFFFAOYSA-N
MW277.29 g/mol
LogP2.02
Rot. Bonds5

About 4-(methylamino)-1-[3-methyl-4-(trifluoromethyl)phenyl]butane-1,2-diol

4-(methylamino)-1-[3-methyl-4-(trifluoromethyl)phenyl]butane-1,2-diol (PubChem CID 171890727) has the molecular formula C13H18F3NO2 and a molecular weight of 277.29 g/mol. Its IUPAC name is 4-(methylamino)-1-[3-methyl-4-(trifluoromethyl)phenyl]butane-1,2-diol.

Molecular Properties

Compound Name4-(methylamino)-1-[3-methyl-4-(trifluoromethyl)phenyl]butane-1,2-diol
PubChem CID171890727
Molecular FormulaC13H18F3NO2
Molecular Weight277.29 g/mol
Exact Mass277.13
IUPAC Name4-(methylamino)-1-[3-methyl-4-(trifluoromethyl)phenyl]butane-1,2-diol
SMILESCNCCC(O)C(O)c1ccc(C(F)(F)F)c(C)c1
InChIInChI=1S/C13H18F3NO2/c1-8-7-9(3-4-10(8)13(14,15)16)12(19)11(18)5-6-17-2/h3-4,7,11-12,17-19H,5-6H2,1-2H3
InChIKeyAPQWTDODPGNORC-UHFFFAOYSA-N
XLogP2.02
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-(methylamino)-1-[3-methyl-4-(trifluoromethyl)phenyl]butane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-chloro-4-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890745
1-(4-fluoro-3,5-dimethylphenyl)-4-(methylamino)butane-1,2-diol
CID 171890049
1-[5-fluoro-2-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890738
1-(3,4-difluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171889799
tert-butyl N-[2,3-dihydroxy-3-[3-methyl-4-(trifluoromethyl)phenyl]propyl]carbamate
CID 170832625
1-(4-chloro-3-fluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171889797
4-(methylamino)-1-[4-(trifluoromethylsulfanyl)phenyl]butane-1,2-diol
CID 171890749
1-[3-amino-4-(trifluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol
CID 171858594
1-(3,4-diamino-5-methylphenyl)-4-(methylamino)butane-1,2-diol
CID 171890195
1-(3-chloro-4-hydroxyphenyl)-4-(methylamino)butane-1,2-diol
CID 171889814
1-(6-methoxynaphthalen-2-yl)-4-(methylamino)butane-1,2-diol
CID 171891027
4-(methylamino)-1-(2-methylquinolin-6-yl)butane-1,2-diol
CID 171890989

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-1-[3-methyl-4-(trifluoromethyl)phenyl]butane-1,2-diol?
The IUPAC name of 4-(methylamino)-1-[3-methyl-4-(trifluoromethyl)phenyl]butane-1,2-diol (CID 171890727) is 4-(methylamino)-1-[3-methyl-4-(trifluoromethyl)phenyl]butane-1,2-diol.
What is the SMILES notation for 4-(methylamino)-1-[3-methyl-4-(trifluoromethyl)phenyl]butane-1,2-diol?
The canonical SMILES for 4-(methylamino)-1-[3-methyl-4-(trifluoromethyl)phenyl]butane-1,2-diol is CNCCC(O)C(O)c1ccc(C(F)(F)F)c(C)c1.
What is the InChIKey of 4-(methylamino)-1-[3-methyl-4-(trifluoromethyl)phenyl]butane-1,2-diol?
The InChIKey is APQWTDODPGNORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2/c1-8-7-9(3-4-10(8)13(14,15)16)12(19)11(18)5-6-17-2/h3-4,7,11-12,17-19H,5-6H2,1-2H3.
What are the key properties of 4-(methylamino)-1-[3-methyl-4-(trifluoromethyl)phenyl]butane-1,2-diol?
4-(methylamino)-1-[3-methyl-4-(trifluoromethyl)phenyl]butane-1,2-diol has a molecular weight of 277.29 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-1-[3-methyl-4-(trifluoromethyl)phenyl]butane-1,2-diol is sourced from PubChem (CID 171890727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).