4-[3-[4-(difluoromethoxy)phenyl]but-1-ynyl]aniline

C17H15F2NO — CID 141463809

IUPAC4-[3-[4-(difluoromethoxy)phenyl]but-1-ynyl]aniline
SMILESCC(C#Cc1ccc(N)cc1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C17H15F2NO/c1-12(2-3-13-4-8-15(20)9-5-13)14-6-10-16(11-7-14)21-17(18)19/h4-12,17H,20H2,1H3
InChIKeyBJUWQKZMGFBJJA-UHFFFAOYSA-N
MW287.31 g/mol
LogP4.03
Rot. Bonds3

About 4-[3-[4-(difluoromethoxy)phenyl]but-1-ynyl]aniline

4-[3-[4-(difluoromethoxy)phenyl]but-1-ynyl]aniline (PubChem CID 141463809) has the molecular formula C17H15F2NO and a molecular weight of 287.31 g/mol. Its IUPAC name is 4-[3-[4-(difluoromethoxy)phenyl]but-1-ynyl]aniline.

Molecular Properties

Compound Name4-[3-[4-(difluoromethoxy)phenyl]but-1-ynyl]aniline
PubChem CID141463809
Molecular FormulaC17H15F2NO
Molecular Weight287.31 g/mol
Exact Mass287.11
IUPAC Name4-[3-[4-(difluoromethoxy)phenyl]but-1-ynyl]aniline
SMILESCC(C#Cc1ccc(N)cc1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C17H15F2NO/c1-12(2-3-13-4-8-15(20)9-5-13)14-6-10-16(11-7-14)21-17(18)19/h4-12,17H,20H2,1H3
InChIKeyBJUWQKZMGFBJJA-UHFFFAOYSA-N
XLogP4.03
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(difluoromethoxy)aniline
CID 737363
4-[4-(difluoromethoxy)phenoxy]aniline
CID 71414941
4-(3-methylbut-1-ynyl)aniline
CID 20771929
1-methoxy-4-(4-phenylbut-3-yn-2-yl)benzene
CID 53349236
(1S,2R)-2-amino-1-[4-(difluoromethoxy)phenyl]propan-1-ol
CID 28743825
iminoazanium;4-(3-methylbut-1-ynyl)aniline
CID 144768561
4-[(4-aminophenoxy)-(4-aminophenyl)methyl]aniline
CID 57089892
(R)-amino-[4-(difluoromethoxy)phenyl]methanol
CID 131969253
4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyaniline
CID 66580012
4-[1-[4-(trifluoromethyl)phenyl]ethoxy]aniline
CID 162519931
1-bromo-4-(4-phenylbut-3-yn-2-yl)benzene
CID 132575783
4-(1-fluoro-2-methylpropyl)aniline
CID 83855607

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(difluoromethoxy)phenyl]but-1-ynyl]aniline?
The IUPAC name of 4-[3-[4-(difluoromethoxy)phenyl]but-1-ynyl]aniline (CID 141463809) is 4-[3-[4-(difluoromethoxy)phenyl]but-1-ynyl]aniline.
What is the SMILES notation for 4-[3-[4-(difluoromethoxy)phenyl]but-1-ynyl]aniline?
The canonical SMILES for 4-[3-[4-(difluoromethoxy)phenyl]but-1-ynyl]aniline is CC(C#Cc1ccc(N)cc1)c1ccc(OC(F)F)cc1.
What is the InChIKey of 4-[3-[4-(difluoromethoxy)phenyl]but-1-ynyl]aniline?
The InChIKey is BJUWQKZMGFBJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2NO/c1-12(2-3-13-4-8-15(20)9-5-13)14-6-10-16(11-7-14)21-17(18)19/h4-12,17H,20H2,1H3.
What are the key properties of 4-[3-[4-(difluoromethoxy)phenyl]but-1-ynyl]aniline?
4-[3-[4-(difluoromethoxy)phenyl]but-1-ynyl]aniline has a molecular weight of 287.31 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(difluoromethoxy)phenyl]but-1-ynyl]aniline is sourced from PubChem (CID 141463809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).