3-fluoro-N-[4-(4-methoxyphenyl)butan-2-yl]aniline

C17H20FNO — CID 2848238

IUPAC3-fluoro-N-[4-(4-methoxyphenyl)butan-2-yl]aniline
SMILESCOc1ccc(CCC(C)Nc2cccc(F)c2)cc1
InChIInChI=1S/C17H20FNO/c1-13(19-16-5-3-4-15(18)12-16)6-7-14-8-10-17(20-2)11-9-14/h3-5,8-13,19H,6-7H2,1-2H3
InChIKeyWEMXVIQAAMOYIE-UHFFFAOYSA-N
MW273.35 g/mol
LogP4.27
Rot. Bonds6

About 3-fluoro-N-[4-(4-methoxyphenyl)butan-2-yl]aniline

3-fluoro-N-[4-(4-methoxyphenyl)butan-2-yl]aniline (PubChem CID 2848238) has the molecular formula C17H20FNO and a molecular weight of 273.35 g/mol. Its IUPAC name is 3-fluoro-N-[4-(4-methoxyphenyl)butan-2-yl]aniline.

Molecular Properties

Compound Name3-fluoro-N-[4-(4-methoxyphenyl)butan-2-yl]aniline
PubChem CID2848238
Molecular FormulaC17H20FNO
Molecular Weight273.35 g/mol
Exact Mass273.15
IUPAC Name3-fluoro-N-[4-(4-methoxyphenyl)butan-2-yl]aniline
SMILESCOc1ccc(CCC(C)Nc2cccc(F)c2)cc1
InChIInChI=1S/C17H20FNO/c1-13(19-16-5-3-4-15(18)12-16)6-7-14-8-10-17(20-2)11-9-14/h3-5,8-13,19H,6-7H2,1-2H3
InChIKeyWEMXVIQAAMOYIE-UHFFFAOYSA-N
XLogP4.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[4-(4-methoxyphenyl)butan-2-yl]aniline?
The IUPAC name of 3-fluoro-N-[4-(4-methoxyphenyl)butan-2-yl]aniline (CID 2848238) is 3-fluoro-N-[4-(4-methoxyphenyl)butan-2-yl]aniline.
What is the SMILES notation for 3-fluoro-N-[4-(4-methoxyphenyl)butan-2-yl]aniline?
The canonical SMILES for 3-fluoro-N-[4-(4-methoxyphenyl)butan-2-yl]aniline is COc1ccc(CCC(C)Nc2cccc(F)c2)cc1.
What is the InChIKey of 3-fluoro-N-[4-(4-methoxyphenyl)butan-2-yl]aniline?
The InChIKey is WEMXVIQAAMOYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO/c1-13(19-16-5-3-4-15(18)12-16)6-7-14-8-10-17(20-2)11-9-14/h3-5,8-13,19H,6-7H2,1-2H3.
What are the key properties of 3-fluoro-N-[4-(4-methoxyphenyl)butan-2-yl]aniline?
3-fluoro-N-[4-(4-methoxyphenyl)butan-2-yl]aniline has a molecular weight of 273.35 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[4-(4-methoxyphenyl)butan-2-yl]aniline is sourced from PubChem (CID 2848238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).