N-[2-(3-chloro-2-fluorophenyl)-1-(2H-triazol-4-yl)ethyl]propan-1-amine

C13H16ClFN4 — CID 102857832

IUPACN-[2-(3-chloro-2-fluorophenyl)-1-(2H-triazol-4-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cccc(Cl)c1F)c1cn[nH]n1
InChIInChI=1S/C13H16ClFN4/c1-2-6-16-11(12-8-17-19-18-12)7-9-4-3-5-10(14)13(9)15/h3-5,8,11,16H,2,6-7H2,1H3,(H,17,18,19)
InChIKeyQVBZRYAXRVRSLA-UHFFFAOYSA-N
MW282.75 g/mol
LogP2.88
Rot. Bonds6

About N-[2-(3-chloro-2-fluorophenyl)-1-(2H-triazol-4-yl)ethyl]propan-1-amine

N-[2-(3-chloro-2-fluorophenyl)-1-(2H-triazol-4-yl)ethyl]propan-1-amine (PubChem CID 102857832) has the molecular formula C13H16ClFN4 and a molecular weight of 282.75 g/mol. Its IUPAC name is N-[2-(3-chloro-2-fluorophenyl)-1-(2H-triazol-4-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(3-chloro-2-fluorophenyl)-1-(2H-triazol-4-yl)ethyl]propan-1-amine
PubChem CID102857832
Molecular FormulaC13H16ClFN4
Molecular Weight282.75 g/mol
Exact Mass282.10
IUPAC NameN-[2-(3-chloro-2-fluorophenyl)-1-(2H-triazol-4-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cccc(Cl)c1F)c1cn[nH]n1
InChIInChI=1S/C13H16ClFN4/c1-2-6-16-11(12-8-17-19-18-12)7-9-4-3-5-10(14)13(9)15/h3-5,8,11,16H,2,6-7H2,1H3,(H,17,18,19)
InChIKeyQVBZRYAXRVRSLA-UHFFFAOYSA-N
XLogP2.88
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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2-(5-chloro-2-fluorophenyl)-N-ethyl-1-(2H-triazol-4-yl)ethanamine
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N-[2-(3-chloro-2-fluorophenyl)-1-(5-iodothiophen-3-yl)ethyl]propan-1-amine
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1-(3-chloro-2-fluorophenyl)-3-methoxy-3-methyl-N-propylbutan-2-amine
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N-[1-(3-chloro-2-pyridinyl)-2-(2,3-difluorophenyl)ethyl]propan-1-amine
CID 103444893
1-(3-chloro-2-fluorophenyl)-5-methyl-N-propylhexan-2-amine
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N-[2-(2-chloro-3-fluorophenyl)-1-(5-methylpyrazin-2-yl)ethyl]propan-1-amine
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1-(3-chloro-2-fluorophenyl)-3-propan-2-yloxy-N-propylpropan-2-amine
CID 82805882
N-[2-(2,3-dichlorophenyl)-1-pyridin-2-ylethyl]propan-1-amine
CID 107308391
1-(3-chloro-2-fluorophenyl)-5-methoxy-4-methyl-N-propylpentan-2-amine
CID 102866601
N-[1-(5-bromo-2-pyridinyl)-2-(2,3-dichlorophenyl)ethyl]propan-1-amine
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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-2-fluorophenyl)-1-(2H-triazol-4-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(3-chloro-2-fluorophenyl)-1-(2H-triazol-4-yl)ethyl]propan-1-amine (CID 102857832) is N-[2-(3-chloro-2-fluorophenyl)-1-(2H-triazol-4-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(3-chloro-2-fluorophenyl)-1-(2H-triazol-4-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(3-chloro-2-fluorophenyl)-1-(2H-triazol-4-yl)ethyl]propan-1-amine is CCCNC(Cc1cccc(Cl)c1F)c1cn[nH]n1.
What is the InChIKey of N-[2-(3-chloro-2-fluorophenyl)-1-(2H-triazol-4-yl)ethyl]propan-1-amine?
The InChIKey is QVBZRYAXRVRSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN4/c1-2-6-16-11(12-8-17-19-18-12)7-9-4-3-5-10(14)13(9)15/h3-5,8,11,16H,2,6-7H2,1H3,(H,17,18,19).
What are the key properties of N-[2-(3-chloro-2-fluorophenyl)-1-(2H-triazol-4-yl)ethyl]propan-1-amine?
N-[2-(3-chloro-2-fluorophenyl)-1-(2H-triazol-4-yl)ethyl]propan-1-amine has a molecular weight of 282.75 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloro-2-fluorophenyl)-1-(2H-triazol-4-yl)ethyl]propan-1-amine is sourced from PubChem (CID 102857832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).