4-(difluoromethoxy)-2-[3-(dimethylamino)propoxy]-5-fluoroaniline

C12H17F3N2O2 — CID 63593902

IUPAC4-(difluoromethoxy)-2-[3-(dimethylamino)propoxy]-5-fluoroaniline
SMILESCN(C)CCCOc1cc(OC(F)F)c(F)cc1N
InChIInChI=1S/C12H17F3N2O2/c1-17(2)4-3-5-18-11-7-10(19-12(14)15)8(13)6-9(11)16/h6-7,12H,3-5,16H2,1-2H3
InChIKeyBKMWWYQHNHPAKH-UHFFFAOYSA-N
MW278.27 g/mol
LogP2.34
Rot. Bonds7

About 4-(difluoromethoxy)-2-[3-(dimethylamino)propoxy]-5-fluoroaniline

4-(difluoromethoxy)-2-[3-(dimethylamino)propoxy]-5-fluoroaniline (PubChem CID 63593902) has the molecular formula C12H17F3N2O2 and a molecular weight of 278.27 g/mol. Its IUPAC name is 4-(difluoromethoxy)-2-[3-(dimethylamino)propoxy]-5-fluoroaniline.

Molecular Properties

Compound Name4-(difluoromethoxy)-2-[3-(dimethylamino)propoxy]-5-fluoroaniline
PubChem CID63593902
Molecular FormulaC12H17F3N2O2
Molecular Weight278.27 g/mol
Exact Mass278.12
IUPAC Name4-(difluoromethoxy)-2-[3-(dimethylamino)propoxy]-5-fluoroaniline
SMILESCN(C)CCCOc1cc(OC(F)F)c(F)cc1N
InChIInChI=1S/C12H17F3N2O2/c1-17(2)4-3-5-18-11-7-10(19-12(14)15)8(13)6-9(11)16/h6-7,12H,3-5,16H2,1-2H3
InChIKeyBKMWWYQHNHPAKH-UHFFFAOYSA-N
XLogP2.34
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(difluoromethoxy)-2-[3-(dimethylamino)propoxy]-5-fluoroaniline 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

4-(difluoromethoxy)-2-(3,3-dimethylbutoxy)-5-fluoroaniline
CID 66232211
5-chloro-2-[3-(dimethylamino)propoxy]-4-fluoroaniline
CID 66078492
5-fluoro-2-(4-methylpentoxy)-4-propoxyaniline
CID 63591961
4-(difluoromethoxy)-2-N-[1-(dimethylamino)-3-methylbutan-2-yl]-5-fluorobenzene-1,2-diamine
CID 63593558
2-(cyclohexylmethoxy)-4-(difluoromethoxy)-5-fluoroaniline
CID 63594077
4-(difluoromethoxy)-5-fluoro-2-N-methyl-2-N-(3-methylbutyl)benzene-1,2-diamine
CID 63592425
1-N-[3-(dimethylamino)propyl]-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine
CID 63695499
4-(difluoromethoxy)-5-fluoro-2-(oxan-4-ylmethoxy)aniline
CID 63594226
4-(difluoromethoxy)-2-(1-ethoxypropan-2-yloxy)-5-fluoroaniline
CID 103486593
2-bromo-4-(difluoromethoxy)-5-fluoroaniline
CID 131289039
5-fluoro-2-propan-2-yloxy-4-propoxyaniline
CID 63593869
2-[2-[cyclopropyl(methyl)amino]ethoxy]-4-ethoxy-5-fluoroaniline
CID 102739879

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-2-[3-(dimethylamino)propoxy]-5-fluoroaniline?
The IUPAC name of 4-(difluoromethoxy)-2-[3-(dimethylamino)propoxy]-5-fluoroaniline (CID 63593902) is 4-(difluoromethoxy)-2-[3-(dimethylamino)propoxy]-5-fluoroaniline.
What is the SMILES notation for 4-(difluoromethoxy)-2-[3-(dimethylamino)propoxy]-5-fluoroaniline?
The canonical SMILES for 4-(difluoromethoxy)-2-[3-(dimethylamino)propoxy]-5-fluoroaniline is CN(C)CCCOc1cc(OC(F)F)c(F)cc1N.
What is the InChIKey of 4-(difluoromethoxy)-2-[3-(dimethylamino)propoxy]-5-fluoroaniline?
The InChIKey is BKMWWYQHNHPAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O2/c1-17(2)4-3-5-18-11-7-10(19-12(14)15)8(13)6-9(11)16/h6-7,12H,3-5,16H2,1-2H3.
What are the key properties of 4-(difluoromethoxy)-2-[3-(dimethylamino)propoxy]-5-fluoroaniline?
4-(difluoromethoxy)-2-[3-(dimethylamino)propoxy]-5-fluoroaniline has a molecular weight of 278.27 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-2-[3-(dimethylamino)propoxy]-5-fluoroaniline is sourced from PubChem (CID 63593902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).