1-(2-bromo-5-fluorophenyl)-N-hex-1-yn-3-ylethane-1,2-diamine

C14H18BrFN2 — CID 114161092

IUPAC1-(2-bromo-5-fluorophenyl)-N-hex-1-yn-3-ylethane-1,2-diamine
SMILESC#CC(CCC)NC(CN)c1cc(F)ccc1Br
InChIInChI=1S/C14H18BrFN2/c1-3-5-11(4-2)18-14(9-17)12-8-10(16)6-7-13(12)15/h2,6-8,11,14,18H,3,5,9,17H2,1H3
InChIKeyMQBJKUWPHPSCHR-UHFFFAOYSA-N
MW313.21 g/mol
LogP2.98
Rot. Bonds6

About 1-(2-bromo-5-fluorophenyl)-N-hex-1-yn-3-ylethane-1,2-diamine

1-(2-bromo-5-fluorophenyl)-N-hex-1-yn-3-ylethane-1,2-diamine (PubChem CID 114161092) has the molecular formula C14H18BrFN2 and a molecular weight of 313.21 g/mol. Its IUPAC name is 1-(2-bromo-5-fluorophenyl)-N-hex-1-yn-3-ylethane-1,2-diamine.

Molecular Properties

Compound Name1-(2-bromo-5-fluorophenyl)-N-hex-1-yn-3-ylethane-1,2-diamine
PubChem CID114161092
Molecular FormulaC14H18BrFN2
Molecular Weight313.21 g/mol
Exact Mass312.06
IUPAC Name1-(2-bromo-5-fluorophenyl)-N-hex-1-yn-3-ylethane-1,2-diamine
SMILESC#CC(CCC)NC(CN)c1cc(F)ccc1Br
InChIInChI=1S/C14H18BrFN2/c1-3-5-11(4-2)18-14(9-17)12-8-10(16)6-7-13(12)15/h2,6-8,11,14,18H,3,5,9,17H2,1H3
InChIKeyMQBJKUWPHPSCHR-UHFFFAOYSA-N
XLogP2.98
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.21
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-fluoro-2-methylphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 106228115
1-(4-bromo-2-fluorophenyl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 106228390
1-(5-bromo-2-chlorophenyl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 106228356
1-(4-bromo-2-chlorophenyl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 106228095
1-(2-bromo-5-fluorophenyl)-N-propylbutan-1-amine
CID 114982462
N-hex-1-yn-3-yl-1-(4-methyl-3-pyridinyl)ethane-1,2-diamine
CID 114161073
1-(2,3-dimethoxyphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 106228264
1-(3,5-dimethylphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 106228296
1-(2-bromo-5-fluorophenyl)butan-1-amine
CID 83988354
(1S)-1-(2-bromo-5-fluorophenyl)butan-1-amine
CID 103694433
N-[1-(4-fluorophenyl)pentyl]hex-1-yn-3-amine
CID 106226041
1-(1-benzofuran-3-yl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 106228522

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-fluorophenyl)-N-hex-1-yn-3-ylethane-1,2-diamine?
The IUPAC name of 1-(2-bromo-5-fluorophenyl)-N-hex-1-yn-3-ylethane-1,2-diamine (CID 114161092) is 1-(2-bromo-5-fluorophenyl)-N-hex-1-yn-3-ylethane-1,2-diamine.
What is the SMILES notation for 1-(2-bromo-5-fluorophenyl)-N-hex-1-yn-3-ylethane-1,2-diamine?
The canonical SMILES for 1-(2-bromo-5-fluorophenyl)-N-hex-1-yn-3-ylethane-1,2-diamine is C#CC(CCC)NC(CN)c1cc(F)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-fluorophenyl)-N-hex-1-yn-3-ylethane-1,2-diamine?
The InChIKey is MQBJKUWPHPSCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2/c1-3-5-11(4-2)18-14(9-17)12-8-10(16)6-7-13(12)15/h2,6-8,11,14,18H,3,5,9,17H2,1H3.
What are the key properties of 1-(2-bromo-5-fluorophenyl)-N-hex-1-yn-3-ylethane-1,2-diamine?
1-(2-bromo-5-fluorophenyl)-N-hex-1-yn-3-ylethane-1,2-diamine has a molecular weight of 313.21 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-fluorophenyl)-N-hex-1-yn-3-ylethane-1,2-diamine is sourced from PubChem (CID 114161092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).