N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]but-3-yn-2-amine

C12H12Cl2FN — CID 114415090

IUPACN-[1-(2,6-dichloro-3-fluorophenyl)ethyl]but-3-yn-2-amine
SMILESC#CC(C)NC(C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C12H12Cl2FN/c1-4-7(2)16-8(3)11-9(13)5-6-10(15)12(11)14/h1,5-8,16H,2-3H3
InChIKeyPEISNXFKSCCBFU-UHFFFAOYSA-N
MW260.14 g/mol
LogP3.80
Rot. Bonds3

About N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]but-3-yn-2-amine

N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]but-3-yn-2-amine (PubChem CID 114415090) has the molecular formula C12H12Cl2FN and a molecular weight of 260.14 g/mol. Its IUPAC name is N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]but-3-yn-2-amine.

Molecular Properties

Compound NameN-[1-(2,6-dichloro-3-fluorophenyl)ethyl]but-3-yn-2-amine
PubChem CID114415090
Molecular FormulaC12H12Cl2FN
Molecular Weight260.14 g/mol
Exact Mass259.03
IUPAC NameN-[1-(2,6-dichloro-3-fluorophenyl)ethyl]but-3-yn-2-amine
SMILESC#CC(C)NC(C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C12H12Cl2FN/c1-4-7(2)16-8(3)11-9(13)5-6-10(15)12(11)14/h1,5-8,16H,2-3H3
InChIKeyPEISNXFKSCCBFU-UHFFFAOYSA-N
XLogP3.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.14
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-(4-chlorophenyl)ethyl]but-3-yn-2-amine
CID 104865305
1-(2,6-dichloro-3-fluorophenyl)-N-(dicyclopropylmethyl)ethanamine
CID 43545128
2-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-N,1-N-dimethylpropane-1,2-diamine
CID 82945746
2-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 63454265
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-methylsulfinylpropan-2-amine
CID 113424478
1-cyclopropyl-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]propan-2-amine
CID 63989941
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-phenylpropan-1-amine
CID 63478494
3,5-dichloro-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]aniline
CID 43545046
(1R)-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-pyridin-2-ylethanamine
CID 81402040
4-chloro-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-fluoroaniline
CID 43716586
3-chloro-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methylaniline
CID 43545032
2-(1-bromoethyl)-1,3-dichloro-4-fluorobenzene
CID 54578784

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]but-3-yn-2-amine?
The IUPAC name of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]but-3-yn-2-amine (CID 114415090) is N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]but-3-yn-2-amine.
What is the SMILES notation for N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]but-3-yn-2-amine?
The canonical SMILES for N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]but-3-yn-2-amine is C#CC(C)NC(C)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]but-3-yn-2-amine?
The InChIKey is PEISNXFKSCCBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2FN/c1-4-7(2)16-8(3)11-9(13)5-6-10(15)12(11)14/h1,5-8,16H,2-3H3.
What are the key properties of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]but-3-yn-2-amine?
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]but-3-yn-2-amine has a molecular weight of 260.14 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]but-3-yn-2-amine is sourced from PubChem (CID 114415090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).