1-[[amino-[4-[(Z)-3-(3,4-dibromophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide

C25H19Br2F10N3O — CID 130291764

IUPAC1-[[amino-[4-[(Z)-3-(3,4-dibromophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide
SMILESCN(CC(F)(F)F)C(=O)C1(/N=C(\N)c2ccc(/C(F)=C/C(c3ccc(Br)c(Br)c3)C(F)(F)F)cc2C(F)(F)F)CC1
InChIInChI=1S/C25H19Br2F10N3O/c1-40(11-23(29,30)31)21(41)22(6-7-22)39-20(38)14-4-2-13(8-16(14)25(35,36)37)19(28)10-15(24(32,33)34)12-3-5-17(26)18(27)9-12/h2-5,8-10,15H,6-7,11H2,1H3,(H2,38,39)/b19-10-
InChIKeyZJMDXCKNRYQRML-GRSHGNNSSA-N
MW727.23 g/mol
LogP8.15
Rot. Bonds7

About 1-[[amino-[4-[(Z)-3-(3,4-dibromophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide

1-[[amino-[4-[(Z)-3-(3,4-dibromophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide (PubChem CID 130291764) has the molecular formula C25H19Br2F10N3O and a molecular weight of 727.23 g/mol. Its IUPAC name is 1-[[amino-[4-[(Z)-3-(3,4-dibromophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[[amino-[4-[(Z)-3-(3,4-dibromophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide
PubChem CID130291764
Molecular FormulaC25H19Br2F10N3O
Molecular Weight727.23 g/mol
Exact Mass724.97
IUPAC Name1-[[amino-[4-[(Z)-3-(3,4-dibromophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide
SMILESCN(CC(F)(F)F)C(=O)C1(/N=C(\N)c2ccc(/C(F)=C/C(c3ccc(Br)c(Br)c3)C(F)(F)F)cc2C(F)(F)F)CC1
InChIInChI=1S/C25H19Br2F10N3O/c1-40(11-23(29,30)31)21(41)22(6-7-22)39-20(38)14-4-2-13(8-16(14)25(35,36)37)19(28)10-15(24(32,33)34)12-3-5-17(26)18(27)9-12/h2-5,8-10,15H,6-7,11H2,1H3,(H2,38,39)/b19-10-
InChIKeyZJMDXCKNRYQRML-GRSHGNNSSA-N
XLogP8.15
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.23
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[amino-[4-[(Z)-3-(3,4-dibromophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide?
The IUPAC name of 1-[[amino-[4-[(Z)-3-(3,4-dibromophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide (CID 130291764) is 1-[[amino-[4-[(Z)-3-(3,4-dibromophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[[amino-[4-[(Z)-3-(3,4-dibromophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide?
The canonical SMILES for 1-[[amino-[4-[(Z)-3-(3,4-dibromophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide is CN(CC(F)(F)F)C(=O)C1(/N=C(\N)c2ccc(/C(F)=C/C(c3ccc(Br)c(Br)c3)C(F)(F)F)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[[amino-[4-[(Z)-3-(3,4-dibromophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide?
The InChIKey is ZJMDXCKNRYQRML-GRSHGNNSSA-N. The full InChI is InChI=1S/C25H19Br2F10N3O/c1-40(11-23(29,30)31)21(41)22(6-7-22)39-20(38)14-4-2-13(8-16(14)25(35,36)37)19(28)10-15(24(32,33)34)12-3-5-17(26)18(27)9-12/h2-5,8-10,15H,6-7,11H2,1H3,(H2,38,39)/b19-10-.
What are the key properties of 1-[[amino-[4-[(Z)-3-(3,4-dibromophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide?
1-[[amino-[4-[(Z)-3-(3,4-dibromophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide has a molecular weight of 727.23 g/mol, XLogP of 8.15, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[amino-[4-[(Z)-3-(3,4-dibromophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 130291764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).