1-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol

C12H16F4N2O2 — CID 171891129

IUPAC1-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1cc(F)c(N)cc1C(F)(F)F
InChIInChI=1S/C12H16F4N2O2/c1-18-3-2-10(19)11(20)6-4-8(13)9(17)5-7(6)12(14,15)16/h4-5,10-11,18-20H,2-3,17H2,1H3
InChIKeyKOPRQCHVNFWZLR-UHFFFAOYSA-N
MW296.26 g/mol
LogP1.43
Rot. Bonds5

About 1-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol

1-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol (PubChem CID 171891129) has the molecular formula C12H16F4N2O2 and a molecular weight of 296.26 g/mol. Its IUPAC name is 1-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol.

Molecular Properties

Compound Name1-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
PubChem CID171891129
Molecular FormulaC12H16F4N2O2
Molecular Weight296.26 g/mol
Exact Mass296.11
IUPAC Name1-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1cc(F)c(N)cc1C(F)(F)F
InChIInChI=1S/C12H16F4N2O2/c1-18-3-2-10(19)11(20)6-4-8(13)9(17)5-7(6)12(14,15)16/h4-5,10-11,18-20H,2-3,17H2,1H3
InChIKeyKOPRQCHVNFWZLR-UHFFFAOYSA-N
XLogP1.43
TPSA78.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.26
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]-4-(methylamino)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

3-amino-1-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol
CID 170828929
1-[5-fluoro-2-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890738
1-[2-amino-5-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890868
1-[2-amino-4-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890869
9H-fluoren-9-ylmethyl N-[4-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171887545
1-(4-amino-2,3-difluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171890299
4-(methylamino)-1-[4-(trifluoromethyl)-3-pyridinyl]butane-1,2-diol
CID 171890626
1-(2-fluoro-5-methylphenyl)-4-(methylamino)butane-1,2-diol
CID 171889753
1-(2-fluoro-4-methylphenyl)-4-(methylamino)butane-1,2-diol
CID 171889755
4-(methylamino)-1-[3-methyl-4-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171890727
4-amino-1-(4-amino-2,5-difluorophenyl)butane-1,2-diol
CID 171881337
1-[5-amino-2-(trifluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol
CID 171858596

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol?
The IUPAC name of 1-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol (CID 171891129) is 1-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol.
What is the SMILES notation for 1-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol?
The canonical SMILES for 1-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol is CNCCC(O)C(O)c1cc(F)c(N)cc1C(F)(F)F.
What is the InChIKey of 1-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol?
The InChIKey is KOPRQCHVNFWZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F4N2O2/c1-18-3-2-10(19)11(20)6-4-8(13)9(17)5-7(6)12(14,15)16/h4-5,10-11,18-20H,2-3,17H2,1H3.
What are the key properties of 1-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol?
1-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol has a molecular weight of 296.26 g/mol, XLogP of 1.43, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol is sourced from PubChem (CID 171891129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).