4-butan-2-yl-N-[(3,5-difluorophenyl)methyl]aniline

C17H19F2N — CID 106528332

IUPAC4-butan-2-yl-N-[(3,5-difluorophenyl)methyl]aniline
SMILESCCC(C)c1ccc(NCc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C17H19F2N/c1-3-12(2)14-4-6-17(7-5-14)20-11-13-8-15(18)10-16(19)9-13/h4-10,12,20H,3,11H2,1-2H3
InChIKeyIXKHRCRUPQHTNP-UHFFFAOYSA-N
MW275.34 g/mol
LogP5.09
Rot. Bonds5

About 4-butan-2-yl-N-[(3,5-difluorophenyl)methyl]aniline

4-butan-2-yl-N-[(3,5-difluorophenyl)methyl]aniline (PubChem CID 106528332) has the molecular formula C17H19F2N and a molecular weight of 275.34 g/mol. Its IUPAC name is 4-butan-2-yl-N-[(3,5-difluorophenyl)methyl]aniline.

Molecular Properties

Compound Name4-butan-2-yl-N-[(3,5-difluorophenyl)methyl]aniline
PubChem CID106528332
Molecular FormulaC17H19F2N
Molecular Weight275.34 g/mol
Exact Mass275.15
IUPAC Name4-butan-2-yl-N-[(3,5-difluorophenyl)methyl]aniline
SMILESCCC(C)c1ccc(NCc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C17H19F2N/c1-3-12(2)14-4-6-17(7-5-14)20-11-13-8-15(18)10-16(19)9-13/h4-10,12,20H,3,11H2,1-2H3
InChIKeyIXKHRCRUPQHTNP-UHFFFAOYSA-N
XLogP5.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.34
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-butan-2-yl-N-[(3,4-difluorophenyl)methyl]aniline
CID 43230078
4-[(4-butan-2-ylanilino)methyl]-2-fluorophenol
CID 107685413
4-butan-2-yl-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 43230072
4-butan-2-yl-N-[(4-chlorophenyl)methyl]aniline
CID 43230048
4-butan-2-yl-N-(pyrimidin-5-ylmethyl)aniline
CID 62759149
N-(4-butan-2-ylphenyl)-N'-propan-2-ylethane-1,2-diamine
CID 115206213
4-butan-2-yl-N-[(4-methoxy-3-methylphenyl)methyl]aniline
CID 43780458
1-butan-2-yl-4-fluorobenzene
CID 11829648
N-[(3-fluoro-5-nitrophenyl)methyl]-4-propan-2-ylaniline
CID 115980258
4-butan-2-yl-N-[(3-chloro-2-fluorophenyl)methyl]aniline
CID 114487318
4-butan-2-yl-N-[(2,4-dimethylphenyl)methyl]aniline
CID 43681046
4-butan-2-yl-N-methylaniline
CID 22675641

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-N-[(3,5-difluorophenyl)methyl]aniline?
The IUPAC name of 4-butan-2-yl-N-[(3,5-difluorophenyl)methyl]aniline (CID 106528332) is 4-butan-2-yl-N-[(3,5-difluorophenyl)methyl]aniline.
What is the SMILES notation for 4-butan-2-yl-N-[(3,5-difluorophenyl)methyl]aniline?
The canonical SMILES for 4-butan-2-yl-N-[(3,5-difluorophenyl)methyl]aniline is CCC(C)c1ccc(NCc2cc(F)cc(F)c2)cc1.
What is the InChIKey of 4-butan-2-yl-N-[(3,5-difluorophenyl)methyl]aniline?
The InChIKey is IXKHRCRUPQHTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N/c1-3-12(2)14-4-6-17(7-5-14)20-11-13-8-15(18)10-16(19)9-13/h4-10,12,20H,3,11H2,1-2H3.
What are the key properties of 4-butan-2-yl-N-[(3,5-difluorophenyl)methyl]aniline?
4-butan-2-yl-N-[(3,5-difluorophenyl)methyl]aniline has a molecular weight of 275.34 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-N-[(3,5-difluorophenyl)methyl]aniline is sourced from PubChem (CID 106528332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).