[2-[(Z)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate

C22H18F7N3O2 — CID 171837337

IUPAC[2-[(Z)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
SMILESCN(C(=O)Oc1c(C(=C/N)/C=N/C2CC2)cc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)cc1
InChIInChI=1S/C22H18F7N3O2/c1-32(16-6-2-14(23)3-7-16)20(33)34-19-17(12(10-30)11-31-15-4-5-15)8-13(21(24,25)26)9-18(19)22(27,28)29/h2-3,6-11,15H,4-5,30H2,1H3/b12-10+,31-11+
InChIKeyVPOWBXAKHQGHHC-QCCFEXBSSA-N
MW489.39 g/mol
LogP6.03
Rot. Bonds5

About [2-[(Z)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate

[2-[(Z)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate (PubChem CID 171837337) has the molecular formula C22H18F7N3O2 and a molecular weight of 489.39 g/mol. Its IUPAC name is [2-[(Z)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate.

Molecular Properties

Compound Name[2-[(Z)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
PubChem CID171837337
Molecular FormulaC22H18F7N3O2
Molecular Weight489.39 g/mol
Exact Mass489.13
IUPAC Name[2-[(Z)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
SMILESCN(C(=O)Oc1c(C(=C/N)/C=N/C2CC2)cc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)cc1
InChIInChI=1S/C22H18F7N3O2/c1-32(16-6-2-14(23)3-7-16)20(33)34-19-17(12(10-30)11-31-15-4-5-15)8-13(21(24,25)26)9-18(19)22(27,28)29/h2-3,6-11,15H,4-5,30H2,1H3/b12-10+,31-11+
InChIKeyVPOWBXAKHQGHHC-QCCFEXBSSA-N
XLogP6.03
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.39
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?
The IUPAC name of [2-[(Z)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate (CID 171837337) is [2-[(Z)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate.
What is the SMILES notation for [2-[(Z)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?
The canonical SMILES for [2-[(Z)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate is CN(C(=O)Oc1c(C(=C/N)/C=N/C2CC2)cc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)cc1.
What is the InChIKey of [2-[(Z)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?
The InChIKey is VPOWBXAKHQGHHC-QCCFEXBSSA-N. The full InChI is InChI=1S/C22H18F7N3O2/c1-32(16-6-2-14(23)3-7-16)20(33)34-19-17(12(10-30)11-31-15-4-5-15)8-13(21(24,25)26)9-18(19)22(27,28)29/h2-3,6-11,15H,4-5,30H2,1H3/b12-10+,31-11+.
What are the key properties of [2-[(Z)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?
[2-[(Z)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate has a molecular weight of 489.39 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate is sourced from PubChem (CID 171837337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).