methyl 4-[4-(cyclopropylmethylamino)-3-diazenyl-2-(trifluoromethyl)phenyl]-3-fluorobenzoate

C19H17F4N3O2 — CID 123917131

IUPACmethyl 4-[4-(cyclopropylmethylamino)-3-diazenyl-2-(trifluoromethyl)phenyl]-3-fluorobenzoate
SMILES[H]/N=N/c1c(NCC2CC2)ccc(-c2ccc(C(=O)OC)cc2F)c1C(F)(F)F
InChIInChI=1S/C19H17F4N3O2/c1-28-18(27)11-4-5-12(14(20)8-11)13-6-7-15(25-9-10-2-3-10)17(26-24)16(13)19(21,22)23/h4-8,10,24-25H,2-3,9H2,1H3/b26-24+
InChIKeyPZZMUSBTQLTCCH-SHHOIMCASA-N
MW395.36 g/mol
LogP5.78
Rot. Bonds6

About methyl 4-[4-(cyclopropylmethylamino)-3-diazenyl-2-(trifluoromethyl)phenyl]-3-fluorobenzoate

methyl 4-[4-(cyclopropylmethylamino)-3-diazenyl-2-(trifluoromethyl)phenyl]-3-fluorobenzoate (PubChem CID 123917131) has the molecular formula C19H17F4N3O2 and a molecular weight of 395.36 g/mol. Its IUPAC name is methyl 4-[4-(cyclopropylmethylamino)-3-diazenyl-2-(trifluoromethyl)phenyl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[4-(cyclopropylmethylamino)-3-diazenyl-2-(trifluoromethyl)phenyl]-3-fluorobenzoate
PubChem CID123917131
Molecular FormulaC19H17F4N3O2
Molecular Weight395.36 g/mol
Exact Mass395.13
IUPAC Namemethyl 4-[4-(cyclopropylmethylamino)-3-diazenyl-2-(trifluoromethyl)phenyl]-3-fluorobenzoate
SMILES[H]/N=N/c1c(NCC2CC2)ccc(-c2ccc(C(=O)OC)cc2F)c1C(F)(F)F
InChIInChI=1S/C19H17F4N3O2/c1-28-18(27)11-4-5-12(14(20)8-11)13-6-7-15(25-9-10-2-3-10)17(26-24)16(13)19(21,22)23/h4-8,10,24-25H,2-3,9H2,1H3/b26-24+
InChIKeyPZZMUSBTQLTCCH-SHHOIMCASA-N
XLogP5.78
TPSA74.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.36
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 methyl 4-[4-(cyclopropylmethylamino)-3-diazenyl-2-(trifluoromethyl)phenyl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[4-(cyclopropylmethylamino)-3-diazenyl-2-(trifluoromethyl)phenyl]-3-fluorobenzoate (CID 123917131) is methyl 4-[4-(cyclopropylmethylamino)-3-diazenyl-2-(trifluoromethyl)phenyl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[4-(cyclopropylmethylamino)-3-diazenyl-2-(trifluoromethyl)phenyl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[4-(cyclopropylmethylamino)-3-diazenyl-2-(trifluoromethyl)phenyl]-3-fluorobenzoate is [H]/N=N/c1c(NCC2CC2)ccc(-c2ccc(C(=O)OC)cc2F)c1C(F)(F)F.
What is the InChIKey of methyl 4-[4-(cyclopropylmethylamino)-3-diazenyl-2-(trifluoromethyl)phenyl]-3-fluorobenzoate?
The InChIKey is PZZMUSBTQLTCCH-SHHOIMCASA-N. The full InChI is InChI=1S/C19H17F4N3O2/c1-28-18(27)11-4-5-12(14(20)8-11)13-6-7-15(25-9-10-2-3-10)17(26-24)16(13)19(21,22)23/h4-8,10,24-25H,2-3,9H2,1H3/b26-24+.
What are the key properties of methyl 4-[4-(cyclopropylmethylamino)-3-diazenyl-2-(trifluoromethyl)phenyl]-3-fluorobenzoate?
methyl 4-[4-(cyclopropylmethylamino)-3-diazenyl-2-(trifluoromethyl)phenyl]-3-fluorobenzoate has a molecular weight of 395.36 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(cyclopropylmethylamino)-3-diazenyl-2-(trifluoromethyl)phenyl]-3-fluorobenzoate is sourced from PubChem (CID 123917131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).