2-(5-chloro-2-fluorophenyl)-N-ethyl-1-(2H-triazol-4-yl)ethanamine

C12H14ClFN4 — CID 103048972

IUPAC2-(5-chloro-2-fluorophenyl)-N-ethyl-1-(2H-triazol-4-yl)ethanamine
SMILESCCNC(Cc1cc(Cl)ccc1F)c1cn[nH]n1
InChIInChI=1S/C12H14ClFN4/c1-2-15-11(12-7-16-18-17-12)6-8-5-9(13)3-4-10(8)14/h3-5,7,11,15H,2,6H2,1H3,(H,16,17,18)
InChIKeyHHPXHZWQURGGFL-UHFFFAOYSA-N
MW268.72 g/mol
LogP2.49
Rot. Bonds5

About 2-(5-chloro-2-fluorophenyl)-N-ethyl-1-(2H-triazol-4-yl)ethanamine

2-(5-chloro-2-fluorophenyl)-N-ethyl-1-(2H-triazol-4-yl)ethanamine (PubChem CID 103048972) has the molecular formula C12H14ClFN4 and a molecular weight of 268.72 g/mol. Its IUPAC name is 2-(5-chloro-2-fluorophenyl)-N-ethyl-1-(2H-triazol-4-yl)ethanamine.

Molecular Properties

Compound Name2-(5-chloro-2-fluorophenyl)-N-ethyl-1-(2H-triazol-4-yl)ethanamine
PubChem CID103048972
Molecular FormulaC12H14ClFN4
Molecular Weight268.72 g/mol
Exact Mass268.09
IUPAC Name2-(5-chloro-2-fluorophenyl)-N-ethyl-1-(2H-triazol-4-yl)ethanamine
SMILESCCNC(Cc1cc(Cl)ccc1F)c1cn[nH]n1
InChIInChI=1S/C12H14ClFN4/c1-2-15-11(12-7-16-18-17-12)6-8-5-9(13)3-4-10(8)14/h3-5,7,11,15H,2,6H2,1H3,(H,16,17,18)
InChIKeyHHPXHZWQURGGFL-UHFFFAOYSA-N
XLogP2.49
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.72
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-difluorophenyl)-N-ethyl-1-(2H-triazol-4-yl)ethanamine
CID 82922839
2-(5-chloro-2-fluorophenyl)-N-ethyl-1-(1,2,5-thiadiazol-3-yl)ethanamine
CID 103053015
1-(4-chloro-2-fluorophenyl)-2-(5-chloro-2-fluorophenyl)-N-ethylethanamine
CID 103048649
2-(5-chloro-2-fluorophenyl)-N-ethyl-1-(5-fluoro-3-pyridinyl)ethanamine
CID 103053108
2-(5-chloro-2-fluorophenyl)-N-ethyl-1-(6-methyl-3-pyridinyl)ethanamine
CID 103052866
1-(5-bromo-2-fluorophenyl)-2-(5-chloro-2-fluorophenyl)-N-ethylethanamine
CID 103049207
2-(4-chloro-2-fluorophenyl)-N-ethyl-1-(5-fluoro-2-pyridinyl)ethanamine
CID 114856477
N-[2-(3-chloro-2-fluorophenyl)-1-(2H-triazol-4-yl)ethyl]propan-1-amine
CID 102857832
2-(5-chloro-2-fluorophenyl)-N-ethyl-1-(3-methoxy-4-pyridinyl)ethanamine
CID 103052808
1-(4-bromo-3-methylphenyl)-2-(5-chloro-2-fluorophenyl)-N-ethylethanamine
CID 103053128
N-[2-(5-chloro-2-fluorophenyl)-1-pyrimidin-5-ylethyl]propan-1-amine
CID 103053234
1-(3-bromo-2-pyridinyl)-2-(5-chloro-2-fluorophenyl)-N-ethylethanamine
CID 103049088

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-fluorophenyl)-N-ethyl-1-(2H-triazol-4-yl)ethanamine?
The IUPAC name of 2-(5-chloro-2-fluorophenyl)-N-ethyl-1-(2H-triazol-4-yl)ethanamine (CID 103048972) is 2-(5-chloro-2-fluorophenyl)-N-ethyl-1-(2H-triazol-4-yl)ethanamine.
What is the SMILES notation for 2-(5-chloro-2-fluorophenyl)-N-ethyl-1-(2H-triazol-4-yl)ethanamine?
The canonical SMILES for 2-(5-chloro-2-fluorophenyl)-N-ethyl-1-(2H-triazol-4-yl)ethanamine is CCNC(Cc1cc(Cl)ccc1F)c1cn[nH]n1.
What is the InChIKey of 2-(5-chloro-2-fluorophenyl)-N-ethyl-1-(2H-triazol-4-yl)ethanamine?
The InChIKey is HHPXHZWQURGGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN4/c1-2-15-11(12-7-16-18-17-12)6-8-5-9(13)3-4-10(8)14/h3-5,7,11,15H,2,6H2,1H3,(H,16,17,18).
What are the key properties of 2-(5-chloro-2-fluorophenyl)-N-ethyl-1-(2H-triazol-4-yl)ethanamine?
2-(5-chloro-2-fluorophenyl)-N-ethyl-1-(2H-triazol-4-yl)ethanamine has a molecular weight of 268.72 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-fluorophenyl)-N-ethyl-1-(2H-triazol-4-yl)ethanamine is sourced from PubChem (CID 103048972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).