1-(2-chloro-6-fluorophenyl)-N-ethylhex-4-yn-1-amine

C14H17ClFN — CID 105037136

IUPAC1-(2-chloro-6-fluorophenyl)-N-ethylhex-4-yn-1-amine
SMILESCC#CCCC(NCC)c1c(F)cccc1Cl
InChIInChI=1S/C14H17ClFN/c1-3-5-6-10-13(17-4-2)14-11(15)8-7-9-12(14)16/h7-9,13,17H,4,6,10H2,1-2H3
InChIKeyBKSFUZABACAODW-UHFFFAOYSA-N
MW253.75 g/mol
LogP3.93
Rot. Bonds5

About 1-(2-chloro-6-fluorophenyl)-N-ethylhex-4-yn-1-amine

1-(2-chloro-6-fluorophenyl)-N-ethylhex-4-yn-1-amine (PubChem CID 105037136) has the molecular formula C14H17ClFN and a molecular weight of 253.75 g/mol. Its IUPAC name is 1-(2-chloro-6-fluorophenyl)-N-ethylhex-4-yn-1-amine.

Molecular Properties

Compound Name1-(2-chloro-6-fluorophenyl)-N-ethylhex-4-yn-1-amine
PubChem CID105037136
Molecular FormulaC14H17ClFN
Molecular Weight253.75 g/mol
Exact Mass253.10
IUPAC Name1-(2-chloro-6-fluorophenyl)-N-ethylhex-4-yn-1-amine
SMILESCC#CCCC(NCC)c1c(F)cccc1Cl
InChIInChI=1S/C14H17ClFN/c1-3-5-6-10-13(17-4-2)14-11(15)8-7-9-12(14)16/h7-9,13,17H,4,6,10H2,1-2H3
InChIKeyBKSFUZABACAODW-UHFFFAOYSA-N
XLogP3.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.75
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-6-fluorophenyl)-N-ethylethane-1,2-diamine
CID 62066046
1-(4-chloro-2,5-difluorophenyl)-N-ethylhex-4-yn-1-amine
CID 105037119
1-(4-chloro-3-fluorophenyl)-N-ethylhex-4-yn-1-amine
CID 107995179
1-(2,6-dichlorophenyl)-N-ethylhept-5-yn-2-amine
CID 113455278
1-(2-chloro-6-fluorophenyl)-2-(2,4-dichlorophenyl)-N-ethylethanamine
CID 115839919
1-(2-chloro-6-fluorophenyl)-2-cyclobutyl-N-ethylethanamine
CID 115863424
1-(2-fluoro-6-methoxyphenyl)-N-propylhex-4-yn-1-amine
CID 104806958
N-[(2-chloro-6-fluorophenyl)-(3,5-dimethylphenyl)methyl]ethanamine
CID 115796556
N-[(2-chloro-6-fluorophenyl)-(4-methylphenyl)methyl]ethanamine
CID 43489376
1-(3-bromo-2-chlorophenyl)-N-ethylhex-4-yn-1-amine
CID 105037408
1-(2,6-dichlorophenyl)-N-ethylbut-3-yn-1-amine
CID 114977066
1-(2,6-difluorophenyl)-N-ethylpentan-1-amine
CID 79405772

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-fluorophenyl)-N-ethylhex-4-yn-1-amine?
The IUPAC name of 1-(2-chloro-6-fluorophenyl)-N-ethylhex-4-yn-1-amine (CID 105037136) is 1-(2-chloro-6-fluorophenyl)-N-ethylhex-4-yn-1-amine.
What is the SMILES notation for 1-(2-chloro-6-fluorophenyl)-N-ethylhex-4-yn-1-amine?
The canonical SMILES for 1-(2-chloro-6-fluorophenyl)-N-ethylhex-4-yn-1-amine is CC#CCCC(NCC)c1c(F)cccc1Cl.
What is the InChIKey of 1-(2-chloro-6-fluorophenyl)-N-ethylhex-4-yn-1-amine?
The InChIKey is BKSFUZABACAODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN/c1-3-5-6-10-13(17-4-2)14-11(15)8-7-9-12(14)16/h7-9,13,17H,4,6,10H2,1-2H3.
What are the key properties of 1-(2-chloro-6-fluorophenyl)-N-ethylhex-4-yn-1-amine?
1-(2-chloro-6-fluorophenyl)-N-ethylhex-4-yn-1-amine has a molecular weight of 253.75 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-fluorophenyl)-N-ethylhex-4-yn-1-amine is sourced from PubChem (CID 105037136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).