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

C17H19F2N — CID 43230078

IUPAC4-butan-2-yl-N-[(3,4-difluorophenyl)methyl]aniline
SMILESCCC(C)c1ccc(NCc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C17H19F2N/c1-3-12(2)14-5-7-15(8-6-14)20-11-13-4-9-16(18)17(19)10-13/h4-10,12,20H,3,11H2,1-2H3
InChIKeyOAIFGMQXPHLFOY-UHFFFAOYSA-N
MW275.34 g/mol
LogP5.09
Rot. Bonds5

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

4-butan-2-yl-N-[(3,4-difluorophenyl)methyl]aniline (PubChem CID 43230078) has the molecular formula C17H19F2N and a molecular weight of 275.34 g/mol. Its IUPAC name is 4-butan-2-yl-N-[(3,4-difluorophenyl)methyl]aniline.

Molecular Properties

Compound Name4-butan-2-yl-N-[(3,4-difluorophenyl)methyl]aniline
PubChem CID43230078
Molecular FormulaC17H19F2N
Molecular Weight275.34 g/mol
Exact Mass275.15
IUPAC Name4-butan-2-yl-N-[(3,4-difluorophenyl)methyl]aniline
SMILESCCC(C)c1ccc(NCc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C17H19F2N/c1-3-12(2)14-5-7-15(8-6-14)20-11-13-4-9-16(18)17(19)10-13/h4-10,12,20H,3,11H2,1-2H3
InChIKeyOAIFGMQXPHLFOY-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-[(4-butan-2-ylanilino)methyl]-2-fluorophenol
CID 107685413
4-butan-2-yl-N-[(4-chlorophenyl)methyl]aniline
CID 43230048
4-butan-2-yl-N-[(3,5-difluorophenyl)methyl]aniline
CID 106528332
4-butan-2-yl-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 43230072
4-butan-2-yl-N-[(4-methoxy-3-methylphenyl)methyl]aniline
CID 43780458
4-butan-2-yl-N-(pyrimidin-5-ylmethyl)aniline
CID 62759149
N-[[4-(difluoromethyl)phenyl]methyl]-3,4-difluoroaniline
CID 115523440
[4-[(3,4-difluorophenyl)methylamino]phenyl]urea
CID 43744882
N-(4-butan-2-ylphenyl)-N'-propan-2-ylethane-1,2-diamine
CID 115206213
1-(4-butan-2-ylphenyl)-1-(3,4-difluorophenyl)-N-methylmethanamine
CID 43483063
4-[(3,4-difluorophenyl)methylamino]-N-(1-hydroxybutan-2-yl)benzamide
CID 111434565
3-bromo-N-[(3,4-difluorophenyl)methyl]-4-fluoroaniline
CID 115650344

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-N-[(3,4-difluorophenyl)methyl]aniline?
The IUPAC name of 4-butan-2-yl-N-[(3,4-difluorophenyl)methyl]aniline (CID 43230078) is 4-butan-2-yl-N-[(3,4-difluorophenyl)methyl]aniline.
What is the SMILES notation for 4-butan-2-yl-N-[(3,4-difluorophenyl)methyl]aniline?
The canonical SMILES for 4-butan-2-yl-N-[(3,4-difluorophenyl)methyl]aniline is CCC(C)c1ccc(NCc2ccc(F)c(F)c2)cc1.
What is the InChIKey of 4-butan-2-yl-N-[(3,4-difluorophenyl)methyl]aniline?
The InChIKey is OAIFGMQXPHLFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N/c1-3-12(2)14-5-7-15(8-6-14)20-11-13-4-9-16(18)17(19)10-13/h4-10,12,20H,3,11H2,1-2H3.
What are the key properties of 4-butan-2-yl-N-[(3,4-difluorophenyl)methyl]aniline?
4-butan-2-yl-N-[(3,4-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-[(3,4-difluorophenyl)methyl]aniline is sourced from PubChem (CID 43230078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).