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

C14H18ClFN4 — CID 126818968

IUPAC1-(2-chloro-4-fluorophenyl)-N-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-2-amine
SMILESCC(Cc1ccc(F)cc1Cl)NC(C)c1ncn(C)n1
InChIInChI=1S/C14H18ClFN4/c1-9(6-11-4-5-12(16)7-13(11)15)18-10(2)14-17-8-20(3)19-14/h4-5,7-10,18H,6H2,1-3H3
InChIKeyQYGBLYSFHYMEFA-UHFFFAOYSA-N
MW296.78 g/mol
LogP2.89
Rot. Bonds5

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

1-(2-chloro-4-fluorophenyl)-N-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-2-amine (PubChem CID 126818968) has the molecular formula C14H18ClFN4 and a molecular weight of 296.78 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-N-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-2-amine.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-N-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-2-amine
PubChem CID126818968
Molecular FormulaC14H18ClFN4
Molecular Weight296.78 g/mol
Exact Mass296.12
IUPAC Name1-(2-chloro-4-fluorophenyl)-N-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-2-amine
SMILESCC(Cc1ccc(F)cc1Cl)NC(C)c1ncn(C)n1
InChIInChI=1S/C14H18ClFN4/c1-9(6-11-4-5-12(16)7-13(11)15)18-10(2)14-17-8-20(3)19-14/h4-5,7-10,18H,6H2,1-3H3
InChIKeyQYGBLYSFHYMEFA-UHFFFAOYSA-N
XLogP2.89
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-N-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-2-amine?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-N-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-2-amine (CID 126818968) is 1-(2-chloro-4-fluorophenyl)-N-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-2-amine.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-N-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-2-amine?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-N-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-2-amine is CC(Cc1ccc(F)cc1Cl)NC(C)c1ncn(C)n1.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-N-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-2-amine?
The InChIKey is QYGBLYSFHYMEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN4/c1-9(6-11-4-5-12(16)7-13(11)15)18-10(2)14-17-8-20(3)19-14/h4-5,7-10,18H,6H2,1-3H3.
What are the key properties of 1-(2-chloro-4-fluorophenyl)-N-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-2-amine?
1-(2-chloro-4-fluorophenyl)-N-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-2-amine has a molecular weight of 296.78 g/mol, XLogP of 2.89, 5 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-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-2-amine is sourced from PubChem (CID 126818968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).