4-butan-2-yl-N-[(3-chloro-2-fluorophenyl)methyl]aniline

C17H19ClFN — CID 114487318

IUPAC4-butan-2-yl-N-[(3-chloro-2-fluorophenyl)methyl]aniline
SMILESCCC(C)c1ccc(NCc2cccc(Cl)c2F)cc1
InChIInChI=1S/C17H19ClFN/c1-3-12(2)13-7-9-15(10-8-13)20-11-14-5-4-6-16(18)17(14)19/h4-10,12,20H,3,11H2,1-2H3
InChIKeyOMEJFTCSWPQJHD-UHFFFAOYSA-N
MW291.80 g/mol
LogP5.60
Rot. Bonds5

About 4-butan-2-yl-N-[(3-chloro-2-fluorophenyl)methyl]aniline

4-butan-2-yl-N-[(3-chloro-2-fluorophenyl)methyl]aniline (PubChem CID 114487318) has the molecular formula C17H19ClFN and a molecular weight of 291.80 g/mol. Its IUPAC name is 4-butan-2-yl-N-[(3-chloro-2-fluorophenyl)methyl]aniline.

Molecular Properties

Compound Name4-butan-2-yl-N-[(3-chloro-2-fluorophenyl)methyl]aniline
PubChem CID114487318
Molecular FormulaC17H19ClFN
Molecular Weight291.80 g/mol
Exact Mass291.12
IUPAC Name4-butan-2-yl-N-[(3-chloro-2-fluorophenyl)methyl]aniline
SMILESCCC(C)c1ccc(NCc2cccc(Cl)c2F)cc1
InChIInChI=1S/C17H19ClFN/c1-3-12(2)13-7-9-15(10-8-13)20-11-14-5-4-6-16(18)17(14)19/h4-10,12,20H,3,11H2,1-2H3
InChIKeyOMEJFTCSWPQJHD-UHFFFAOYSA-N
XLogP5.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.80
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(3-chloro-2-fluorophenyl)methyl]-4-[(dimethylamino)methyl]aniline
CID 115743043
N-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methoxyethoxy)aniline
CID 115695866
N-[(3-chloro-2-fluorophenyl)methyl]-1-(4-chlorophenyl)ethanamine
CID 115664149
5-N-[(3-chloro-2-fluorophenyl)methyl]-2-N,2-N-diethylpyridine-2,5-diamine
CID 114487359
N-[(3-chloro-2-fluorophenyl)methyl]-4-ethoxy-3-fluoroaniline
CID 114487683
4-butan-2-yl-N-[(3,5-difluorophenyl)methyl]aniline
CID 106528332
4-butan-2-yl-N-[(2-nitrophenyl)methyl]aniline
CID 43230062
N-[(2-fluorophenyl)methyl]-4-propan-2-ylaniline
CID 28551331
N-[(3-chloro-2-fluorophenyl)methyl]-4-pyrazol-1-ylaniline
CID 115743032
4-butan-2-yl-N-[(3,4-difluorophenyl)methyl]aniline
CID 43230078
4-butan-2-yl-N-[(2,4-dimethylphenyl)methyl]aniline
CID 43681046
4-butan-2-yl-N-[(5-chlorothiophen-2-yl)methyl]aniline
CID 43230074

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-N-[(3-chloro-2-fluorophenyl)methyl]aniline?
The IUPAC name of 4-butan-2-yl-N-[(3-chloro-2-fluorophenyl)methyl]aniline (CID 114487318) is 4-butan-2-yl-N-[(3-chloro-2-fluorophenyl)methyl]aniline.
What is the SMILES notation for 4-butan-2-yl-N-[(3-chloro-2-fluorophenyl)methyl]aniline?
The canonical SMILES for 4-butan-2-yl-N-[(3-chloro-2-fluorophenyl)methyl]aniline is CCC(C)c1ccc(NCc2cccc(Cl)c2F)cc1.
What is the InChIKey of 4-butan-2-yl-N-[(3-chloro-2-fluorophenyl)methyl]aniline?
The InChIKey is OMEJFTCSWPQJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN/c1-3-12(2)13-7-9-15(10-8-13)20-11-14-5-4-6-16(18)17(14)19/h4-10,12,20H,3,11H2,1-2H3.
What are the key properties of 4-butan-2-yl-N-[(3-chloro-2-fluorophenyl)methyl]aniline?
4-butan-2-yl-N-[(3-chloro-2-fluorophenyl)methyl]aniline has a molecular weight of 291.80 g/mol, XLogP of 5.60, 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-chloro-2-fluorophenyl)methyl]aniline is sourced from PubChem (CID 114487318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).