3-[4-(cyclobutylmethoxy)-3,5-difluoroanilino]propane-1,2-diol

C14H19F2NO3 — CID 168597020

IUPAC3-[4-(cyclobutylmethoxy)-3,5-difluoroanilino]propane-1,2-diol
SMILESOCC(O)CNc1cc(F)c(OCC2CCC2)c(F)c1
InChIInChI=1S/C14H19F2NO3/c15-12-4-10(17-6-11(19)7-18)5-13(16)14(12)20-8-9-2-1-3-9/h4-5,9,11,17-19H,1-3,6-8H2
InChIKeyKOIPOAUDKFJPON-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.91
Rot. Bonds7

About 3-[4-(cyclobutylmethoxy)-3,5-difluoroanilino]propane-1,2-diol

3-[4-(cyclobutylmethoxy)-3,5-difluoroanilino]propane-1,2-diol (PubChem CID 168597020) has the molecular formula C14H19F2NO3 and a molecular weight of 287.31 g/mol. Its IUPAC name is 3-[4-(cyclobutylmethoxy)-3,5-difluoroanilino]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-(cyclobutylmethoxy)-3,5-difluoroanilino]propane-1,2-diol
PubChem CID168597020
Molecular FormulaC14H19F2NO3
Molecular Weight287.31 g/mol
Exact Mass287.13
IUPAC Name3-[4-(cyclobutylmethoxy)-3,5-difluoroanilino]propane-1,2-diol
SMILESOCC(O)CNc1cc(F)c(OCC2CCC2)c(F)c1
InChIInChI=1S/C14H19F2NO3/c15-12-4-10(17-6-11(19)7-18)5-13(16)14(12)20-8-9-2-1-3-9/h4-5,9,11,17-19H,1-3,6-8H2
InChIKeyKOIPOAUDKFJPON-UHFFFAOYSA-N
XLogP1.91
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 3-[4-(cyclobutylmethoxy)-3,5-difluoroanilino]propane-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-chloro-3-[4-(cyclobutylmethoxy)-3,5-difluoroanilino]propan-2-ol
CID 168637854
1-(cyclopropylmethoxy)-3-(3,4,5-trifluoroanilino)propan-2-ol
CID 62810281
2-cyano-N-[4-(cyclobutylmethoxy)-3,5-difluorophenyl]acetamide
CID 168521390
1-chloro-3-(4-ethoxy-3,5-difluoroanilino)propan-2-ol
CID 168640847
4-(cyclopentylmethoxy)-3,5-difluoro-N'-hydroxybenzenecarboximidamide
CID 81283453
N-[4-(cyclobutylmethoxy)-3,5-difluorophenyl]-4-methylbenzenesulfonamide
CID 169370952
5-(bromomethyl)-2-(cyclopropylmethoxy)-1,3-difluorobenzene
CID 79887966
3-(2-cyclopentyloxy-3-fluoroanilino)propane-1,2-diol
CID 168595650
3-[3-fluoro-4-(oxetan-3-yloxy)anilino]propane-1,2-diol
CID 168597125
3-(3-cyclopentyloxyanilino)propane-1,2-diol
CID 168595070
3-[3-fluoro-4-(4-methylpiperidin-1-yl)anilino]propane-1,2-diol
CID 168597205
4-(cyclopropylmethoxy)-3,5-difluoro-N'-hydroxybenzenecarboximidamide
CID 81285641

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclobutylmethoxy)-3,5-difluoroanilino]propane-1,2-diol?
The IUPAC name of 3-[4-(cyclobutylmethoxy)-3,5-difluoroanilino]propane-1,2-diol (CID 168597020) is 3-[4-(cyclobutylmethoxy)-3,5-difluoroanilino]propane-1,2-diol.
What is the SMILES notation for 3-[4-(cyclobutylmethoxy)-3,5-difluoroanilino]propane-1,2-diol?
The canonical SMILES for 3-[4-(cyclobutylmethoxy)-3,5-difluoroanilino]propane-1,2-diol is OCC(O)CNc1cc(F)c(OCC2CCC2)c(F)c1.
What is the InChIKey of 3-[4-(cyclobutylmethoxy)-3,5-difluoroanilino]propane-1,2-diol?
The InChIKey is KOIPOAUDKFJPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO3/c15-12-4-10(17-6-11(19)7-18)5-13(16)14(12)20-8-9-2-1-3-9/h4-5,9,11,17-19H,1-3,6-8H2.
What are the key properties of 3-[4-(cyclobutylmethoxy)-3,5-difluoroanilino]propane-1,2-diol?
3-[4-(cyclobutylmethoxy)-3,5-difluoroanilino]propane-1,2-diol has a molecular weight of 287.31 g/mol, XLogP of 1.91, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclobutylmethoxy)-3,5-difluoroanilino]propane-1,2-diol is sourced from PubChem (CID 168597020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).