4-butan-2-yl-N-[1-(2,4-difluorophenyl)ethyl]aniline

C18H21F2N — CID 43681088

IUPAC4-butan-2-yl-N-[1-(2,4-difluorophenyl)ethyl]aniline
SMILESCCC(C)c1ccc(NC(C)c2ccc(F)cc2F)cc1
InChIInChI=1S/C18H21F2N/c1-4-12(2)14-5-8-16(9-6-14)21-13(3)17-10-7-15(19)11-18(17)20/h5-13,21H,4H2,1-3H3
InChIKeyMLQXEFHYAHKZDN-UHFFFAOYSA-N
MW289.37 g/mol
LogP5.65
Rot. Bonds5

About 4-butan-2-yl-N-[1-(2,4-difluorophenyl)ethyl]aniline

4-butan-2-yl-N-[1-(2,4-difluorophenyl)ethyl]aniline (PubChem CID 43681088) has the molecular formula C18H21F2N and a molecular weight of 289.37 g/mol. Its IUPAC name is 4-butan-2-yl-N-[1-(2,4-difluorophenyl)ethyl]aniline.

Molecular Properties

Compound Name4-butan-2-yl-N-[1-(2,4-difluorophenyl)ethyl]aniline
PubChem CID43681088
Molecular FormulaC18H21F2N
Molecular Weight289.37 g/mol
Exact Mass289.16
IUPAC Name4-butan-2-yl-N-[1-(2,4-difluorophenyl)ethyl]aniline
SMILESCCC(C)c1ccc(NC(C)c2ccc(F)cc2F)cc1
InChIInChI=1S/C18H21F2N/c1-4-12(2)14-5-8-16(9-6-14)21-13(3)17-10-7-15(19)11-18(17)20/h5-13,21H,4H2,1-3H3
InChIKeyMLQXEFHYAHKZDN-UHFFFAOYSA-N
XLogP5.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.37
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[1-(2,4-difluorophenyl)ethyl]-4-fluoroaniline
CID 43194675
1-(4-butan-2-ylphenyl)-1-(2,4-difluorophenyl)-N-methylmethanamine
CID 43483072
1-[(4-butan-2-ylphenyl)-chloromethyl]-2,4-difluorobenzene
CID 63430296
1-butan-2-yl-4-fluorobenzene
CID 11829648
5-[1-(2,4-difluorophenyl)ethylamino]-2-methylphenol
CID 107700745
4-butan-2-yl-N-[1-(3-fluorophenyl)propyl]aniline
CID 114871220
N-[1-(2-bromophenyl)ethyl]-4-butan-2-ylaniline
CID 43681132
1-(2,4-difluorophenyl)-N-[1-(2,4-difluorophenyl)ethyl]ethanamine
CID 43680818
N-[1-(2,4-difluorophenyl)ethyl]-2,5-difluoroaniline
CID 43192585
(1S)-N-[1-(2,4-difluorophenyl)ethyl]-1-(4-fluorophenyl)ethanamine
CID 81347108
4-[1-(2,5-difluorophenyl)ethylamino]phenol
CID 43742782
N-[1-(2,4-difluorophenyl)ethyl]-1-phenylpropan-1-amine
CID 43680852

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-N-[1-(2,4-difluorophenyl)ethyl]aniline?
The IUPAC name of 4-butan-2-yl-N-[1-(2,4-difluorophenyl)ethyl]aniline (CID 43681088) is 4-butan-2-yl-N-[1-(2,4-difluorophenyl)ethyl]aniline.
What is the SMILES notation for 4-butan-2-yl-N-[1-(2,4-difluorophenyl)ethyl]aniline?
The canonical SMILES for 4-butan-2-yl-N-[1-(2,4-difluorophenyl)ethyl]aniline is CCC(C)c1ccc(NC(C)c2ccc(F)cc2F)cc1.
What is the InChIKey of 4-butan-2-yl-N-[1-(2,4-difluorophenyl)ethyl]aniline?
The InChIKey is MLQXEFHYAHKZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N/c1-4-12(2)14-5-8-16(9-6-14)21-13(3)17-10-7-15(19)11-18(17)20/h5-13,21H,4H2,1-3H3.
What are the key properties of 4-butan-2-yl-N-[1-(2,4-difluorophenyl)ethyl]aniline?
4-butan-2-yl-N-[1-(2,4-difluorophenyl)ethyl]aniline has a molecular weight of 289.37 g/mol, XLogP of 5.65, 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-[1-(2,4-difluorophenyl)ethyl]aniline is sourced from PubChem (CID 43681088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).