1-(2-chloro-4-fluorophenyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine

C13H16ClFN4 — CID 43783894

IUPAC1-(2-chloro-4-fluorophenyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine
SMILESCC(NC(C)c1nncn1C)c1ccc(F)cc1Cl
InChIInChI=1S/C13H16ClFN4/c1-8(11-5-4-10(15)6-12(11)14)17-9(2)13-18-16-7-19(13)3/h4-9,17H,1-3H3
InChIKeyBWZLFNPKHSSADE-UHFFFAOYSA-N
MW282.75 g/mol
LogP3.02
Rot. Bonds4

About 1-(2-chloro-4-fluorophenyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine

1-(2-chloro-4-fluorophenyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine (PubChem CID 43783894) has the molecular formula C13H16ClFN4 and a molecular weight of 282.75 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine
PubChem CID43783894
Molecular FormulaC13H16ClFN4
Molecular Weight282.75 g/mol
Exact Mass282.10
IUPAC Name1-(2-chloro-4-fluorophenyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine
SMILESCC(NC(C)c1nncn1C)c1ccc(F)cc1Cl
InChIInChI=1S/C13H16ClFN4/c1-8(11-5-4-10(15)6-12(11)14)17-9(2)13-18-16-7-19(13)3/h4-9,17H,1-3H3
InChIKeyBWZLFNPKHSSADE-UHFFFAOYSA-N
XLogP3.02
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,4-dichloro-5-fluorophenyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine
CID 43783892
N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-(4-fluorophenyl)ethanamine
CID 43766668
N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-phenylethanamine
CID 43755948
N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-(2,4-dimethylphenyl)ethanamine
CID 63449279
1-(2-chloro-4-fluorophenyl)-N-[(1S)-1-pyridin-2-ylethyl]ethanamine
CID 81401324
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-pyridin-4-ylethanamine
CID 43703199
N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-(3-chlorophenyl)ethanamine
CID 43767407
methyl 2-[1-(2-chloro-4-fluorophenyl)ethylamino]propanoate
CID 60781995
N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-pyridin-3-ylethanamine
CID 43768143
N-[1-(2-chloro-4-fluorophenyl)ethyl]-1,3,5-trimethylpyrazol-4-amine
CID 43768876
4-methoxy-2-[1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethyl]phenol
CID 43703184
(1S)-N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)ethanamine
CID 81367838

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine (CID 43783894) is 1-(2-chloro-4-fluorophenyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine is CC(NC(C)c1nncn1C)c1ccc(F)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine?
The InChIKey is BWZLFNPKHSSADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN4/c1-8(11-5-4-10(15)6-12(11)14)17-9(2)13-18-16-7-19(13)3/h4-9,17H,1-3H3.
What are the key properties of 1-(2-chloro-4-fluorophenyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine?
1-(2-chloro-4-fluorophenyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine has a molecular weight of 282.75 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine is sourced from PubChem (CID 43783894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).