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

C15H22F3NO — CID 63449455

IUPAC4-(difluoromethoxy)-3-fluoro-N-octylaniline
SMILESCCCCCCCCNc1ccc(OC(F)F)c(F)c1
InChIInChI=1S/C15H22F3NO/c1-2-3-4-5-6-7-10-19-12-8-9-14(13(16)11-12)20-15(17)18/h8-9,11,15,19H,2-7,10H2,1H3
InChIKeyBGYJEUCPGAWXAJ-UHFFFAOYSA-N
MW289.34 g/mol
LogP5.20
Rot. Bonds10

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

4-(difluoromethoxy)-3-fluoro-N-octylaniline (PubChem CID 63449455) has the molecular formula C15H22F3NO and a molecular weight of 289.34 g/mol. Its IUPAC name is 4-(difluoromethoxy)-3-fluoro-N-octylaniline.

Molecular Properties

Compound Name4-(difluoromethoxy)-3-fluoro-N-octylaniline
PubChem CID63449455
Molecular FormulaC15H22F3NO
Molecular Weight289.34 g/mol
Exact Mass289.17
IUPAC Name4-(difluoromethoxy)-3-fluoro-N-octylaniline
SMILESCCCCCCCCNc1ccc(OC(F)F)c(F)c1
InChIInChI=1S/C15H22F3NO/c1-2-3-4-5-6-7-10-19-12-8-9-14(13(16)11-12)20-15(17)18/h8-9,11,15,19H,2-7,10H2,1H3
InChIKeyBGYJEUCPGAWXAJ-UHFFFAOYSA-N
XLogP5.20
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.34
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(difluoromethoxy)-3-fluoro-N-propylaniline
CID 60942479
3-chloro-4-(difluoromethoxy)-N-hexylaniline
CID 28877779
N-decyl-3-fluoro-4-methoxyaniline
CID 63489598
N-decyl-3-fluoro-4-methylaniline
CID 63488478
3-(difluoromethoxy)-N-hexylaniline
CID 43698714
N-decyl-2-(difluoromethoxy)aniline
CID 63489062
2-(difluoromethoxy)-N-hexylaniline
CID 28877775
2-[[4-(difluoromethoxy)-3-fluoroanilino]methyl]-2-ethylbutan-1-ol
CID 81419805
3-bromo-N-dodecyl-4-fluoroaniline
CID 104777613
N-[4-(difluoromethoxy)-3-fluorophenyl]propanamide
CID 61062106
4-(difluoromethoxy)-N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoroaniline
CID 66415167
3-chloro-N-decyl-4-fluoroaniline
CID 83108687

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-3-fluoro-N-octylaniline?
The IUPAC name of 4-(difluoromethoxy)-3-fluoro-N-octylaniline (CID 63449455) is 4-(difluoromethoxy)-3-fluoro-N-octylaniline.
What is the SMILES notation for 4-(difluoromethoxy)-3-fluoro-N-octylaniline?
The canonical SMILES for 4-(difluoromethoxy)-3-fluoro-N-octylaniline is CCCCCCCCNc1ccc(OC(F)F)c(F)c1.
What is the InChIKey of 4-(difluoromethoxy)-3-fluoro-N-octylaniline?
The InChIKey is BGYJEUCPGAWXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NO/c1-2-3-4-5-6-7-10-19-12-8-9-14(13(16)11-12)20-15(17)18/h8-9,11,15,19H,2-7,10H2,1H3.
What are the key properties of 4-(difluoromethoxy)-3-fluoro-N-octylaniline?
4-(difluoromethoxy)-3-fluoro-N-octylaniline has a molecular weight of 289.34 g/mol, XLogP of 5.20, 10 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-octylaniline is sourced from PubChem (CID 63449455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).