2-chloro-5-methoxy-4-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]aniline

C11H10ClF3N4O — CID 82568889

IUPAC2-chloro-5-methoxy-4-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]aniline
SMILESCOc1cc(N)c(Cl)cc1-c1n[nH]c(CC(F)(F)F)n1
InChIInChI=1S/C11H10ClF3N4O/c1-20-8-3-7(16)6(12)2-5(8)10-17-9(18-19-10)4-11(13,14)15/h2-3H,4,16H2,1H3,(H,17,18,19)
InChIKeyLEORYZNSOHWYAM-UHFFFAOYSA-N
MW306.68 g/mol
LogP2.82
Rot. Bonds3

About 2-chloro-5-methoxy-4-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]aniline

2-chloro-5-methoxy-4-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]aniline (PubChem CID 82568889) has the molecular formula C11H10ClF3N4O and a molecular weight of 306.68 g/mol. Its IUPAC name is 2-chloro-5-methoxy-4-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name2-chloro-5-methoxy-4-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]aniline
PubChem CID82568889
Molecular FormulaC11H10ClF3N4O
Molecular Weight306.68 g/mol
Exact Mass306.05
IUPAC Name2-chloro-5-methoxy-4-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]aniline
SMILESCOc1cc(N)c(Cl)cc1-c1n[nH]c(CC(F)(F)F)n1
InChIInChI=1S/C11H10ClF3N4O/c1-20-8-3-7(16)6(12)2-5(8)10-17-9(18-19-10)4-11(13,14)15/h2-3H,4,16H2,1H3,(H,17,18,19)
InChIKeyLEORYZNSOHWYAM-UHFFFAOYSA-N
XLogP2.82
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.68
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methoxy-4-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 2-chloro-5-methoxy-4-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]aniline (CID 82568889) is 2-chloro-5-methoxy-4-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 2-chloro-5-methoxy-4-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 2-chloro-5-methoxy-4-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]aniline is COc1cc(N)c(Cl)cc1-c1n[nH]c(CC(F)(F)F)n1.
What is the InChIKey of 2-chloro-5-methoxy-4-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]aniline?
The InChIKey is LEORYZNSOHWYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3N4O/c1-20-8-3-7(16)6(12)2-5(8)10-17-9(18-19-10)4-11(13,14)15/h2-3H,4,16H2,1H3,(H,17,18,19).
What are the key properties of 2-chloro-5-methoxy-4-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]aniline?
2-chloro-5-methoxy-4-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]aniline has a molecular weight of 306.68 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methoxy-4-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 82568889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).