3-[(E)-3-ethyl-4-(methylamino)pent-3-en-1-ynyl]-2,4-difluoroaniline

C14H16F2N2 — CID 138718942

IUPAC3-[(E)-3-ethyl-4-(methylamino)pent-3-en-1-ynyl]-2,4-difluoroaniline
SMILESCC/C(C#Cc1c(F)ccc(N)c1F)=C(/C)NC
InChIInChI=1S/C14H16F2N2/c1-4-10(9(2)18-3)5-6-11-12(15)7-8-13(17)14(11)16/h7-8,18H,4,17H2,1-3H3/b10-9+
InChIKeyZEEUCFLJFIDHAG-MDZDMXLPSA-N
MW250.29 g/mol
LogP2.80
Rot. Bonds2

About 3-[(E)-3-ethyl-4-(methylamino)pent-3-en-1-ynyl]-2,4-difluoroaniline

3-[(E)-3-ethyl-4-(methylamino)pent-3-en-1-ynyl]-2,4-difluoroaniline (PubChem CID 138718942) has the molecular formula C14H16F2N2 and a molecular weight of 250.29 g/mol. Its IUPAC name is 3-[(E)-3-ethyl-4-(methylamino)pent-3-en-1-ynyl]-2,4-difluoroaniline.

Molecular Properties

Compound Name3-[(E)-3-ethyl-4-(methylamino)pent-3-en-1-ynyl]-2,4-difluoroaniline
PubChem CID138718942
Molecular FormulaC14H16F2N2
Molecular Weight250.29 g/mol
Exact Mass250.13
IUPAC Name3-[(E)-3-ethyl-4-(methylamino)pent-3-en-1-ynyl]-2,4-difluoroaniline
SMILESCC/C(C#Cc1c(F)ccc(N)c1F)=C(/C)NC
InChIInChI=1S/C14H16F2N2/c1-4-10(9(2)18-3)5-6-11-12(15)7-8-13(17)14(11)16/h7-8,18H,4,17H2,1-3H3/b10-9+
InChIKeyZEEUCFLJFIDHAG-MDZDMXLPSA-N
XLogP2.80
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[5-[2-(3-amino-2,6-difluorophenyl)ethynyl]-2-pyridinyl]acetamide
CID 134260585
3-[2-(1-ethylpyrazolo[4,5-b]pyridin-6-yl)ethynyl]-2,4-difluoroaniline
CID 171465908
5-[2-(3-amino-2,6-difluorophenyl)ethynyl]-1,2-dihydropyrimidin-2-amine
CID 138718892
ethyl (Z)-6-(3-amino-2,6-difluorophenyl)-4-(methylamino)hex-3-enoate
CID 164593620
3-amino-2,6-difluoro-N-methyl-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 79772944
3-amino-2,6-difluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide
CID 79772754
5-[2-(3-amino-2,6-difluorophenyl)ethynyl]-1,3-dimethyl-2H-pyrazin-2-amine
CID 138718894
ethyl 3-amino-2,6-difluorobenzoate
CID 23137423
ethyl 3-(2-fluoro-6-hydroxyphenyl)prop-2-ynoate
CID 165451928
N-[4-[2-(3-amino-2,6-difluorophenyl)-2-oxoethyl]phenyl]acetamide
CID 146866561
2-N-(4-ethylcyclohexyl)-3,4-difluorobenzene-1,2-diamine
CID 62531989
ethyl 3-(3-amino-2,6-difluorophenyl)-2,3-dihydroxypropanoate
CID 171866170

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-ethyl-4-(methylamino)pent-3-en-1-ynyl]-2,4-difluoroaniline?
The IUPAC name of 3-[(E)-3-ethyl-4-(methylamino)pent-3-en-1-ynyl]-2,4-difluoroaniline (CID 138718942) is 3-[(E)-3-ethyl-4-(methylamino)pent-3-en-1-ynyl]-2,4-difluoroaniline.
What is the SMILES notation for 3-[(E)-3-ethyl-4-(methylamino)pent-3-en-1-ynyl]-2,4-difluoroaniline?
The canonical SMILES for 3-[(E)-3-ethyl-4-(methylamino)pent-3-en-1-ynyl]-2,4-difluoroaniline is CC/C(C#Cc1c(F)ccc(N)c1F)=C(/C)NC.
What is the InChIKey of 3-[(E)-3-ethyl-4-(methylamino)pent-3-en-1-ynyl]-2,4-difluoroaniline?
The InChIKey is ZEEUCFLJFIDHAG-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H16F2N2/c1-4-10(9(2)18-3)5-6-11-12(15)7-8-13(17)14(11)16/h7-8,18H,4,17H2,1-3H3/b10-9+.
What are the key properties of 3-[(E)-3-ethyl-4-(methylamino)pent-3-en-1-ynyl]-2,4-difluoroaniline?
3-[(E)-3-ethyl-4-(methylamino)pent-3-en-1-ynyl]-2,4-difluoroaniline has a molecular weight of 250.29 g/mol, XLogP of 2.80, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-ethyl-4-(methylamino)pent-3-en-1-ynyl]-2,4-difluoroaniline is sourced from PubChem (CID 138718942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).