2-but-1-ynyl-4-fluoroaniline;2-ethyl-5-fluoro-1H-indole

C20H20F2N2 — CID 158995985

IUPAC2-but-1-ynyl-4-fluoroaniline;2-ethyl-5-fluoro-1H-indole
SMILESCCC#Cc1cc(F)ccc1N.CCc1cc2cc(F)ccc2[nH]1
InChIInChI=1S/2C10H10FN/c1-2-9-6-7-5-8(11)3-4-10(7)12-9;1-2-3-4-8-7-9(11)5-6-10(8)12/h3-6,12H,2H2,1H3;5-7H,2,12H2,1H3
InChIKeyJQTAAWSWPUGUCZ-UHFFFAOYSA-N
MW326.39 g/mol
LogP5.04
Rot. Bonds1

About 2-but-1-ynyl-4-fluoroaniline;2-ethyl-5-fluoro-1H-indole

2-but-1-ynyl-4-fluoroaniline;2-ethyl-5-fluoro-1H-indole (PubChem CID 158995985) has the molecular formula C20H20F2N2 and a molecular weight of 326.39 g/mol. Its IUPAC name is 2-but-1-ynyl-4-fluoroaniline;2-ethyl-5-fluoro-1H-indole.

Molecular Properties

Compound Name2-but-1-ynyl-4-fluoroaniline;2-ethyl-5-fluoro-1H-indole
PubChem CID158995985
Molecular FormulaC20H20F2N2
Molecular Weight326.39 g/mol
Exact Mass326.16
IUPAC Name2-but-1-ynyl-4-fluoroaniline;2-ethyl-5-fluoro-1H-indole
SMILESCCC#Cc1cc(F)ccc1N.CCc1cc2cc(F)ccc2[nH]1
InChIInChI=1S/2C10H10FN/c1-2-9-6-7-5-8(11)3-4-10(7)12-9;1-2-3-4-8-7-9(11)5-6-10(8)12/h3-6,12H,2H2,1H3;5-7H,2,12H2,1H3
InChIKeyJQTAAWSWPUGUCZ-UHFFFAOYSA-N
XLogP5.04
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.39
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorobut-1-ynyl)-4-fluoroaniline
CID 170467482
1-(5-fluoro-1H-indol-2-yl)butan-2-amine
CID 131338781
1-(5-fluoro-1H-indol-2-yl)propan-2-amine
CID 10058400
5-fluoro-2-(2-methylpropyl)-1H-indole
CID 177351441
2-(5-fluoro-1H-indol-2-yl)-N-methylethanamine
CID 82604676
1-(5-fluoro-1H-indol-2-yl)-2-methylpropan-2-ol
CID 117195228
5-fluoro-2-(propan-2-ylsulfanylmethyl)-1H-indole
CID 117176864
2-ethyl-5-propyl-1H-indole
CID 86257176
1-(5-fluoro-1H-indol-2-yl)-N-methylmethanamine;methanesulfonic acid
CID 53398780
3-(5-fluoro-1H-indol-2-yl)-2,2-dimethylpropanoic acid
CID 117195248
5-fluoro-2-pentyl-1H-indole;3,3,3-trifluoroprop-1-ene
CID 159912969
methyl 3-(5-fluoro-1H-indol-2-yl)propanoate
CID 68676585

Frequently Asked Questions

What is the IUPAC name of 2-but-1-ynyl-4-fluoroaniline;2-ethyl-5-fluoro-1H-indole?
The IUPAC name of 2-but-1-ynyl-4-fluoroaniline;2-ethyl-5-fluoro-1H-indole (CID 158995985) is 2-but-1-ynyl-4-fluoroaniline;2-ethyl-5-fluoro-1H-indole.
What is the SMILES notation for 2-but-1-ynyl-4-fluoroaniline;2-ethyl-5-fluoro-1H-indole?
The canonical SMILES for 2-but-1-ynyl-4-fluoroaniline;2-ethyl-5-fluoro-1H-indole is CCC#Cc1cc(F)ccc1N.CCc1cc2cc(F)ccc2[nH]1.
What is the InChIKey of 2-but-1-ynyl-4-fluoroaniline;2-ethyl-5-fluoro-1H-indole?
The InChIKey is JQTAAWSWPUGUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H10FN/c1-2-9-6-7-5-8(11)3-4-10(7)12-9;1-2-3-4-8-7-9(11)5-6-10(8)12/h3-6,12H,2H2,1H3;5-7H,2,12H2,1H3.
What are the key properties of 2-but-1-ynyl-4-fluoroaniline;2-ethyl-5-fluoro-1H-indole?
2-but-1-ynyl-4-fluoroaniline;2-ethyl-5-fluoro-1H-indole has a molecular weight of 326.39 g/mol, XLogP of 5.04, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-1-ynyl-4-fluoroaniline;2-ethyl-5-fluoro-1H-indole is sourced from PubChem (CID 158995985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).