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

C12H15ClF3NO2 — CID 171890745

IUPAC1-[3-chloro-4-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C12H15ClF3NO2/c1-17-5-4-10(18)11(19)7-2-3-8(9(13)6-7)12(14,15)16/h2-3,6,10-11,17-19H,4-5H2,1H3
InChIKeyOJKHEFWLHQEJRZ-UHFFFAOYSA-N
MW297.70 g/mol
LogP2.36
Rot. Bonds5

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

1-[3-chloro-4-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol (PubChem CID 171890745) has the molecular formula C12H15ClF3NO2 and a molecular weight of 297.70 g/mol. Its IUPAC name is 1-[3-chloro-4-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol.

Molecular Properties

Compound Name1-[3-chloro-4-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
PubChem CID171890745
Molecular FormulaC12H15ClF3NO2
Molecular Weight297.70 g/mol
Exact Mass297.07
IUPAC Name1-[3-chloro-4-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C12H15ClF3NO2/c1-17-5-4-10(18)11(19)7-2-3-8(9(13)6-7)12(14,15)16/h2-3,6,10-11,17-19H,4-5H2,1H3
InChIKeyOJKHEFWLHQEJRZ-UHFFFAOYSA-N
XLogP2.36
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.70
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(methylamino)-1-[3-methyl-4-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171890727
1-(3-chloro-4-hydroxyphenyl)-4-(methylamino)butane-1,2-diol
CID 171889814
1-[3-chloro-4-(trifluoromethyl)phenyl]propane-1,2,3-triol
CID 170818368
1-(4-chloro-3-fluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171889797
2-chloro-4-[1,2-dihydroxy-4-(methylamino)butyl]benzonitrile
CID 171890245
1-[4-chloro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890117
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
(1S,2R)-1-amino-1-[3-chloro-4-(trifluoromethyl)phenyl]butan-2-ol
CID 171271375
1-(4-chloro-3,5-difluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171890043
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol?
The IUPAC name of 1-[3-chloro-4-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol (CID 171890745) is 1-[3-chloro-4-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol.
What is the SMILES notation for 1-[3-chloro-4-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol?
The canonical SMILES for 1-[3-chloro-4-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol is CNCCC(O)C(O)c1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol?
The InChIKey is OJKHEFWLHQEJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3NO2/c1-17-5-4-10(18)11(19)7-2-3-8(9(13)6-7)12(14,15)16/h2-3,6,10-11,17-19H,4-5H2,1H3.
What are the key properties of 1-[3-chloro-4-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol?
1-[3-chloro-4-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol has a molecular weight of 297.70 g/mol, XLogP of 2.36, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol is sourced from PubChem (CID 171890745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).