2-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-4-chloroaniline

C11H7ClF6N4 — CID 87299785

IUPAC2-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-4-chloroaniline
SMILESNc1ccc(Cl)cc1Cn1nc(C(F)(F)F)nc1C(F)(F)F
InChIInChI=1S/C11H7ClF6N4/c12-6-1-2-7(19)5(3-6)4-22-9(11(16,17)18)20-8(21-22)10(13,14)15/h1-3H,4,19H2
InChIKeyJWHCTTDXDUZBOJ-UHFFFAOYSA-N
MW344.65 g/mol
LogP3.60
Rot. Bonds2

About 2-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-4-chloroaniline

2-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-4-chloroaniline (PubChem CID 87299785) has the molecular formula C11H7ClF6N4 and a molecular weight of 344.65 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-4-chloroaniline.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-4-chloroaniline
PubChem CID87299785
Molecular FormulaC11H7ClF6N4
Molecular Weight344.65 g/mol
Exact Mass344.03
IUPAC Name2-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-4-chloroaniline
SMILESNc1ccc(Cl)cc1Cn1nc(C(F)(F)F)nc1C(F)(F)F
InChIInChI=1S/C11H7ClF6N4/c12-6-1-2-7(19)5(3-6)4-22-9(11(16,17)18)20-8(21-22)10(13,14)15/h1-3H,4,19H2
InChIKeyJWHCTTDXDUZBOJ-UHFFFAOYSA-N
XLogP3.60
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.65
LogP ≤ 53.60
H-Bond Donors ≤ 51
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-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-4-chloroaniline?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-4-chloroaniline (CID 87299785) is 2-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-4-chloroaniline.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-4-chloroaniline?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-4-chloroaniline is Nc1ccc(Cl)cc1Cn1nc(C(F)(F)F)nc1C(F)(F)F.
What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-4-chloroaniline?
The InChIKey is JWHCTTDXDUZBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF6N4/c12-6-1-2-7(19)5(3-6)4-22-9(11(16,17)18)20-8(21-22)10(13,14)15/h1-3H,4,19H2.
What are the key properties of 2-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-4-chloroaniline?
2-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-4-chloroaniline has a molecular weight of 344.65 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-4-chloroaniline is sourced from PubChem (CID 87299785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).