4-(difluoromethoxy)-3-fluoro-N-propylaniline

C10H12F3NO — CID 60942479

IUPAC4-(difluoromethoxy)-3-fluoro-N-propylaniline
SMILESCCCNc1ccc(OC(F)F)c(F)c1
InChIInChI=1S/C10H12F3NO/c1-2-5-14-7-3-4-9(8(11)6-7)15-10(12)13/h3-4,6,10,14H,2,5H2,1H3
InChIKeyGTJQJYLHUNYVTM-UHFFFAOYSA-N
MW219.21 g/mol
LogP3.25
Rot. Bonds5

About 4-(difluoromethoxy)-3-fluoro-N-propylaniline

4-(difluoromethoxy)-3-fluoro-N-propylaniline (PubChem CID 60942479) has the molecular formula C10H12F3NO and a molecular weight of 219.21 g/mol. Its IUPAC name is 4-(difluoromethoxy)-3-fluoro-N-propylaniline.

Molecular Properties

Compound Name4-(difluoromethoxy)-3-fluoro-N-propylaniline
PubChem CID60942479
Molecular FormulaC10H12F3NO
Molecular Weight219.21 g/mol
Exact Mass219.09
IUPAC Name4-(difluoromethoxy)-3-fluoro-N-propylaniline
SMILESCCCNc1ccc(OC(F)F)c(F)c1
InChIInChI=1S/C10H12F3NO/c1-2-5-14-7-3-4-9(8(11)6-7)15-10(12)13/h3-4,6,10,14H,2,5H2,1H3
InChIKeyGTJQJYLHUNYVTM-UHFFFAOYSA-N
XLogP3.25
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.21
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(difluoromethoxy)-3-fluoro-N-octylaniline
CID 63449455
2-[[4-(difluoromethoxy)-3-fluoroanilino]methyl]-2-ethylbutan-1-ol
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N-[4-(difluoromethoxy)-3-fluorophenyl]propanamide
CID 61062106
4-(difluoromethoxy)-N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoroaniline
CID 66415167
4-(difluoromethoxy)-3-fluoro-N-[(3-methylfuran-2-yl)methyl]aniline
CID 115743230
N-[(4-chloro-2-fluorophenyl)methyl]-4-(difluoromethoxy)-3-fluoroaniline
CID 114842079
5-[4-(difluoromethoxy)-3-fluoroanilino]-4,4-dimethylpentanenitrile
CID 115743231
2-chloro-N-[4-(difluoromethoxy)-3-fluorophenyl]acetamide
CID 60807874
N-[(3-chloro-5-fluorophenyl)methyl]-4-(difluoromethoxy)-3-fluoroaniline
CID 114452668
2-[4-(difluoromethoxy)-3-fluoroanilino]butanoic acid
CID 115353116
4-(difluoromethoxy)-3-fluoro-N-(piperidin-4-ylmethyl)aniline
CID 79708271
4-(difluoromethoxy)-3-fluoro-N-(thiophen-3-ylmethyl)aniline
CID 54864229

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-3-fluoro-N-propylaniline?
The IUPAC name of 4-(difluoromethoxy)-3-fluoro-N-propylaniline (CID 60942479) is 4-(difluoromethoxy)-3-fluoro-N-propylaniline.
What is the SMILES notation for 4-(difluoromethoxy)-3-fluoro-N-propylaniline?
The canonical SMILES for 4-(difluoromethoxy)-3-fluoro-N-propylaniline is CCCNc1ccc(OC(F)F)c(F)c1.
What is the InChIKey of 4-(difluoromethoxy)-3-fluoro-N-propylaniline?
The InChIKey is GTJQJYLHUNYVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO/c1-2-5-14-7-3-4-9(8(11)6-7)15-10(12)13/h3-4,6,10,14H,2,5H2,1H3.
What are the key properties of 4-(difluoromethoxy)-3-fluoro-N-propylaniline?
4-(difluoromethoxy)-3-fluoro-N-propylaniline has a molecular weight of 219.21 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-3-fluoro-N-propylaniline is sourced from PubChem (CID 60942479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).