N,N-dimethyl-4-[[3-methyl-4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]aniline

C22H20F3N5 — CID 88874798

IUPACN,N-dimethyl-4-[[3-methyl-4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]aniline
SMILESCc1cc(/N=N/c2ccc(N(C)C)cc2)ccc1/N=N/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H20F3N5/c1-15-14-19(28-26-18-8-11-20(12-9-18)30(2)3)10-13-21(15)29-27-17-6-4-16(5-7-17)22(23,24)25/h4-14H,1-3H3/b28-26+,29-27+
InChIKeyKKLPYONOANLVOA-TUUFZWAFSA-N
MW411.43 g/mol
LogP7.91
Rot. Bonds5

About N,N-dimethyl-4-[[3-methyl-4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]aniline

N,N-dimethyl-4-[[3-methyl-4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]aniline (PubChem CID 88874798) has the molecular formula C22H20F3N5 and a molecular weight of 411.43 g/mol. Its IUPAC name is N,N-dimethyl-4-[[3-methyl-4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[[3-methyl-4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]aniline
PubChem CID88874798
Molecular FormulaC22H20F3N5
Molecular Weight411.43 g/mol
Exact Mass411.17
IUPAC NameN,N-dimethyl-4-[[3-methyl-4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]aniline
SMILESCc1cc(/N=N/c2ccc(N(C)C)cc2)ccc1/N=N/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H20F3N5/c1-15-14-19(28-26-18-8-11-20(12-9-18)30(2)3)10-13-21(15)29-27-17-6-4-16(5-7-17)22(23,24)25/h4-14H,1-3H3/b28-26+,29-27+
InChIKeyKKLPYONOANLVOA-TUUFZWAFSA-N
XLogP7.91
TPSA52.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.43
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[3-methyl-4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]aniline?
The IUPAC name of N,N-dimethyl-4-[[3-methyl-4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]aniline (CID 88874798) is N,N-dimethyl-4-[[3-methyl-4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[[3-methyl-4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[[3-methyl-4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]aniline is Cc1cc(/N=N/c2ccc(N(C)C)cc2)ccc1/N=N/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N,N-dimethyl-4-[[3-methyl-4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]aniline?
The InChIKey is KKLPYONOANLVOA-TUUFZWAFSA-N. The full InChI is InChI=1S/C22H20F3N5/c1-15-14-19(28-26-18-8-11-20(12-9-18)30(2)3)10-13-21(15)29-27-17-6-4-16(5-7-17)22(23,24)25/h4-14H,1-3H3/b28-26+,29-27+.
What are the key properties of N,N-dimethyl-4-[[3-methyl-4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]aniline?
N,N-dimethyl-4-[[3-methyl-4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]aniline has a molecular weight of 411.43 g/mol, XLogP of 7.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[3-methyl-4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]aniline is sourced from PubChem (CID 88874798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).