4-[[4-chloro-2-(trifluoromethyl)phenyl]diazenyl]-3-methylaniline

C14H11ClF3N3 — CID 23338733

IUPAC4-[[4-chloro-2-(trifluoromethyl)phenyl]diazenyl]-3-methylaniline
SMILESCc1cc(N)ccc1/N=N/c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C14H11ClF3N3/c1-8-6-10(19)3-5-12(8)20-21-13-4-2-9(15)7-11(13)14(16,17)18/h2-7H,19H2,1H3/b21-20+
InChIKeyZLIFKVMNOPTCRW-QZQOTICOSA-N
MW313.71 g/mol
LogP5.66
Rot. Bonds2

About 4-[[4-chloro-2-(trifluoromethyl)phenyl]diazenyl]-3-methylaniline

4-[[4-chloro-2-(trifluoromethyl)phenyl]diazenyl]-3-methylaniline (PubChem CID 23338733) has the molecular formula C14H11ClF3N3 and a molecular weight of 313.71 g/mol. Its IUPAC name is 4-[[4-chloro-2-(trifluoromethyl)phenyl]diazenyl]-3-methylaniline.

Molecular Properties

Compound Name4-[[4-chloro-2-(trifluoromethyl)phenyl]diazenyl]-3-methylaniline
PubChem CID23338733
Molecular FormulaC14H11ClF3N3
Molecular Weight313.71 g/mol
Exact Mass313.06
IUPAC Name4-[[4-chloro-2-(trifluoromethyl)phenyl]diazenyl]-3-methylaniline
SMILESCc1cc(N)ccc1/N=N/c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C14H11ClF3N3/c1-8-6-10(19)3-5-12(8)20-21-13-4-2-9(15)7-11(13)14(16,17)18/h2-7H,19H2,1H3/b21-20+
InChIKeyZLIFKVMNOPTCRW-QZQOTICOSA-N
XLogP5.66
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.71
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-2-(trifluoromethyl)phenyl]diazenyl]-3-methylaniline?
The IUPAC name of 4-[[4-chloro-2-(trifluoromethyl)phenyl]diazenyl]-3-methylaniline (CID 23338733) is 4-[[4-chloro-2-(trifluoromethyl)phenyl]diazenyl]-3-methylaniline.
What is the SMILES notation for 4-[[4-chloro-2-(trifluoromethyl)phenyl]diazenyl]-3-methylaniline?
The canonical SMILES for 4-[[4-chloro-2-(trifluoromethyl)phenyl]diazenyl]-3-methylaniline is Cc1cc(N)ccc1/N=N/c1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 4-[[4-chloro-2-(trifluoromethyl)phenyl]diazenyl]-3-methylaniline?
The InChIKey is ZLIFKVMNOPTCRW-QZQOTICOSA-N. The full InChI is InChI=1S/C14H11ClF3N3/c1-8-6-10(19)3-5-12(8)20-21-13-4-2-9(15)7-11(13)14(16,17)18/h2-7H,19H2,1H3/b21-20+.
What are the key properties of 4-[[4-chloro-2-(trifluoromethyl)phenyl]diazenyl]-3-methylaniline?
4-[[4-chloro-2-(trifluoromethyl)phenyl]diazenyl]-3-methylaniline has a molecular weight of 313.71 g/mol, XLogP of 5.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-2-(trifluoromethyl)phenyl]diazenyl]-3-methylaniline is sourced from PubChem (CID 23338733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).