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

C11H7ClF6N4 — CID 87300124

IUPAC4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-chloroaniline
SMILESNc1ccc(Cn2nc(C(F)(F)F)nc2C(F)(F)F)cc1Cl
InChIInChI=1S/C11H7ClF6N4/c12-6-3-5(1-2-7(6)19)4-22-9(11(16,17)18)20-8(21-22)10(13,14)15/h1-3H,4,19H2
InChIKeyCZDUDFLCKKXSMI-UHFFFAOYSA-N
MW344.65 g/mol
LogP3.60
Rot. Bonds2

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

4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-chloroaniline (PubChem CID 87300124) has the molecular formula C11H7ClF6N4 and a molecular weight of 344.65 g/mol. Its IUPAC name is 4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-chloroaniline.

Molecular Properties

Compound Name4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-chloroaniline
PubChem CID87300124
Molecular FormulaC11H7ClF6N4
Molecular Weight344.65 g/mol
Exact Mass344.03
IUPAC Name4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-chloroaniline
SMILESNc1ccc(Cn2nc(C(F)(F)F)nc2C(F)(F)F)cc1Cl
InChIInChI=1S/C11H7ClF6N4/c12-6-3-5(1-2-7(6)19)4-22-9(11(16,17)18)20-8(21-22)10(13,14)15/h1-3H,4,19H2
InChIKeyCZDUDFLCKKXSMI-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 4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-chloroaniline?
The IUPAC name of 4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-chloroaniline (CID 87300124) is 4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-chloroaniline.
What is the SMILES notation for 4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-chloroaniline?
The canonical SMILES for 4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-chloroaniline is Nc1ccc(Cn2nc(C(F)(F)F)nc2C(F)(F)F)cc1Cl.
What is the InChIKey of 4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-chloroaniline?
The InChIKey is CZDUDFLCKKXSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF6N4/c12-6-3-5(1-2-7(6)19)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 4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-chloroaniline?
4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-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 4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-chloroaniline is sourced from PubChem (CID 87300124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).