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

C17H19F2NO — CID 2846764

IUPAC3,4-difluoro-N-[4-(4-methoxyphenyl)butan-2-yl]aniline
SMILESCOc1ccc(CCC(C)Nc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C17H19F2NO/c1-12(20-14-7-10-16(18)17(19)11-14)3-4-13-5-8-15(21-2)9-6-13/h5-12,20H,3-4H2,1-2H3
InChIKeyKQBYNLFXCYWGPJ-UHFFFAOYSA-N
MW291.34 g/mol
LogP4.41
Rot. Bonds6

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

3,4-difluoro-N-[4-(4-methoxyphenyl)butan-2-yl]aniline (PubChem CID 2846764) has the molecular formula C17H19F2NO and a molecular weight of 291.34 g/mol. Its IUPAC name is 3,4-difluoro-N-[4-(4-methoxyphenyl)butan-2-yl]aniline.

Molecular Properties

Compound Name3,4-difluoro-N-[4-(4-methoxyphenyl)butan-2-yl]aniline
PubChem CID2846764
Molecular FormulaC17H19F2NO
Molecular Weight291.34 g/mol
Exact Mass291.14
IUPAC Name3,4-difluoro-N-[4-(4-methoxyphenyl)butan-2-yl]aniline
SMILESCOc1ccc(CCC(C)Nc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C17H19F2NO/c1-12(20-14-7-10-16(18)17(19)11-14)3-4-13-5-8-15(21-2)9-6-13/h5-12,20H,3-4H2,1-2H3
InChIKeyKQBYNLFXCYWGPJ-UHFFFAOYSA-N
XLogP4.41
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[4-(4-methoxyphenyl)butan-2-yl]aniline?
The IUPAC name of 3,4-difluoro-N-[4-(4-methoxyphenyl)butan-2-yl]aniline (CID 2846764) is 3,4-difluoro-N-[4-(4-methoxyphenyl)butan-2-yl]aniline.
What is the SMILES notation for 3,4-difluoro-N-[4-(4-methoxyphenyl)butan-2-yl]aniline?
The canonical SMILES for 3,4-difluoro-N-[4-(4-methoxyphenyl)butan-2-yl]aniline is COc1ccc(CCC(C)Nc2ccc(F)c(F)c2)cc1.
What is the InChIKey of 3,4-difluoro-N-[4-(4-methoxyphenyl)butan-2-yl]aniline?
The InChIKey is KQBYNLFXCYWGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2NO/c1-12(20-14-7-10-16(18)17(19)11-14)3-4-13-5-8-15(21-2)9-6-13/h5-12,20H,3-4H2,1-2H3.
What are the key properties of 3,4-difluoro-N-[4-(4-methoxyphenyl)butan-2-yl]aniline?
3,4-difluoro-N-[4-(4-methoxyphenyl)butan-2-yl]aniline has a molecular weight of 291.34 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[4-(4-methoxyphenyl)butan-2-yl]aniline is sourced from PubChem (CID 2846764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).