N-ethyl-1-(2,3,4,5,6-pentafluorophenyl)but-3-yn-1-amine

C12H10F5N — CID 114977670

IUPACN-ethyl-1-(2,3,4,5,6-pentafluorophenyl)but-3-yn-1-amine
SMILESC#CCC(NCC)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H10F5N/c1-3-5-6(18-4-2)7-8(13)10(15)12(17)11(16)9(7)14/h1,6,18H,4-5H2,2H3
InChIKeyQTRDMVIKOBLIEA-UHFFFAOYSA-N
MW263.21 g/mol
LogP3.06
Rot. Bonds4

About N-ethyl-1-(2,3,4,5,6-pentafluorophenyl)but-3-yn-1-amine

N-ethyl-1-(2,3,4,5,6-pentafluorophenyl)but-3-yn-1-amine (PubChem CID 114977670) has the molecular formula C12H10F5N and a molecular weight of 263.21 g/mol. Its IUPAC name is N-ethyl-1-(2,3,4,5,6-pentafluorophenyl)but-3-yn-1-amine.

Molecular Properties

Compound NameN-ethyl-1-(2,3,4,5,6-pentafluorophenyl)but-3-yn-1-amine
PubChem CID114977670
Molecular FormulaC12H10F5N
Molecular Weight263.21 g/mol
Exact Mass263.07
IUPAC NameN-ethyl-1-(2,3,4,5,6-pentafluorophenyl)but-3-yn-1-amine
SMILESC#CCC(NCC)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H10F5N/c1-3-5-6(18-4-2)7-8(13)10(15)12(17)11(16)9(7)14/h1,6,18H,4-5H2,2H3
InChIKeyQTRDMVIKOBLIEA-UHFFFAOYSA-N
XLogP3.06
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-dichlorophenyl)-N-ethylbut-3-yn-1-amine
CID 114977066
N-ethyl-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)butan-1-amine
CID 115782628
1-(2-bromo-6-fluorophenyl)-N-ethylbut-3-yn-1-amine
CID 114887283
N,3-diethyl-1-(2,3,4,5,6-pentafluorophenyl)pentan-1-amine
CID 105028295
1-(2,3,4,5,6-pentafluorophenyl)-N-propylhex-5-yn-1-amine
CID 105033689
N-ethyl-4-methyl-1-(2,3,4,5,6-pentafluorophenyl)pent-4-en-1-amine
CID 105039596
1-(3,5-dibromophenyl)-N-ethylbut-3-yn-1-amine
CID 107973342
N-ethyl-1-(2-fluoro-4-methoxyphenyl)but-3-yn-1-amine
CID 81304172
1-(2,3,4,5,6-pentafluorophenyl)but-3-yn-1-ol
CID 115839977
1-(2-bromophenyl)-N-ethylbut-3-yn-1-amine
CID 62234979
N-ethylpent-4-yn-2-amine
CID 62233889
N-ethyl-1-(2-methyl-3-pyridinyl)but-3-yn-1-amine
CID 105077584

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(2,3,4,5,6-pentafluorophenyl)but-3-yn-1-amine?
The IUPAC name of N-ethyl-1-(2,3,4,5,6-pentafluorophenyl)but-3-yn-1-amine (CID 114977670) is N-ethyl-1-(2,3,4,5,6-pentafluorophenyl)but-3-yn-1-amine.
What is the SMILES notation for N-ethyl-1-(2,3,4,5,6-pentafluorophenyl)but-3-yn-1-amine?
The canonical SMILES for N-ethyl-1-(2,3,4,5,6-pentafluorophenyl)but-3-yn-1-amine is C#CCC(NCC)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of N-ethyl-1-(2,3,4,5,6-pentafluorophenyl)but-3-yn-1-amine?
The InChIKey is QTRDMVIKOBLIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F5N/c1-3-5-6(18-4-2)7-8(13)10(15)12(17)11(16)9(7)14/h1,6,18H,4-5H2,2H3.
What are the key properties of N-ethyl-1-(2,3,4,5,6-pentafluorophenyl)but-3-yn-1-amine?
N-ethyl-1-(2,3,4,5,6-pentafluorophenyl)but-3-yn-1-amine has a molecular weight of 263.21 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(2,3,4,5,6-pentafluorophenyl)but-3-yn-1-amine is sourced from PubChem (CID 114977670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).