3-amino-2-[cyclopropyl-[3-(3,4-dichlorophenyl)but-3-en-2-yl]carbamoyl]-4,4-difluoro-N-methylbut-2-enimidoyl fluoride

C19H20Cl2F3N3O — CID 174099629

IUPAC3-amino-2-[cyclopropyl-[3-(3,4-dichlorophenyl)but-3-en-2-yl]carbamoyl]-4,4-difluoro-N-methylbut-2-enimidoyl fluoride
SMILESC=C(c1ccc(Cl)c(Cl)c1)C(C)N(C(=O)C(=C(N)C(F)F)/C(F)=N/C)C1CC1
InChIInChI=1S/C19H20Cl2F3N3O/c1-9(11-4-7-13(20)14(21)8-11)10(2)27(12-5-6-12)19(28)15(18(24)26-3)16(25)17(22)23/h4,7-8,10,12,17H,1,5-6,25H2,2-3H3/b16-15?,26-18-
InChIKeySCTPYXOSOJSUMH-PBNNHKJMSA-N
MW434.29 g/mol
LogP4.86
Rot. Bonds7

About 3-amino-2-[cyclopropyl-[3-(3,4-dichlorophenyl)but-3-en-2-yl]carbamoyl]-4,4-difluoro-N-methylbut-2-enimidoyl fluoride

3-amino-2-[cyclopropyl-[3-(3,4-dichlorophenyl)but-3-en-2-yl]carbamoyl]-4,4-difluoro-N-methylbut-2-enimidoyl fluoride (PubChem CID 174099629) has the molecular formula C19H20Cl2F3N3O and a molecular weight of 434.29 g/mol. Its IUPAC name is 3-amino-2-[cyclopropyl-[3-(3,4-dichlorophenyl)but-3-en-2-yl]carbamoyl]-4,4-difluoro-N-methylbut-2-enimidoyl fluoride.

Molecular Properties

Compound Name3-amino-2-[cyclopropyl-[3-(3,4-dichlorophenyl)but-3-en-2-yl]carbamoyl]-4,4-difluoro-N-methylbut-2-enimidoyl fluoride
PubChem CID174099629
Molecular FormulaC19H20Cl2F3N3O
Molecular Weight434.29 g/mol
Exact Mass433.09
IUPAC Name3-amino-2-[cyclopropyl-[3-(3,4-dichlorophenyl)but-3-en-2-yl]carbamoyl]-4,4-difluoro-N-methylbut-2-enimidoyl fluoride
SMILESC=C(c1ccc(Cl)c(Cl)c1)C(C)N(C(=O)C(=C(N)C(F)F)/C(F)=N/C)C1CC1
InChIInChI=1S/C19H20Cl2F3N3O/c1-9(11-4-7-13(20)14(21)8-11)10(2)27(12-5-6-12)19(28)15(18(24)26-3)16(25)17(22)23/h4,7-8,10,12,17H,1,5-6,25H2,2-3H3/b16-15?,26-18-
InChIKeySCTPYXOSOJSUMH-PBNNHKJMSA-N
XLogP4.86
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.29
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[cyclopropyl-[3-(3,4-dichlorophenyl)but-3-en-2-yl]carbamoyl]-4,4-difluoro-N-methylbut-2-enimidoyl fluoride?
The IUPAC name of 3-amino-2-[cyclopropyl-[3-(3,4-dichlorophenyl)but-3-en-2-yl]carbamoyl]-4,4-difluoro-N-methylbut-2-enimidoyl fluoride (CID 174099629) is 3-amino-2-[cyclopropyl-[3-(3,4-dichlorophenyl)but-3-en-2-yl]carbamoyl]-4,4-difluoro-N-methylbut-2-enimidoyl fluoride.
What is the SMILES notation for 3-amino-2-[cyclopropyl-[3-(3,4-dichlorophenyl)but-3-en-2-yl]carbamoyl]-4,4-difluoro-N-methylbut-2-enimidoyl fluoride?
The canonical SMILES for 3-amino-2-[cyclopropyl-[3-(3,4-dichlorophenyl)but-3-en-2-yl]carbamoyl]-4,4-difluoro-N-methylbut-2-enimidoyl fluoride is C=C(c1ccc(Cl)c(Cl)c1)C(C)N(C(=O)C(=C(N)C(F)F)/C(F)=N/C)C1CC1.
What is the InChIKey of 3-amino-2-[cyclopropyl-[3-(3,4-dichlorophenyl)but-3-en-2-yl]carbamoyl]-4,4-difluoro-N-methylbut-2-enimidoyl fluoride?
The InChIKey is SCTPYXOSOJSUMH-PBNNHKJMSA-N. The full InChI is InChI=1S/C19H20Cl2F3N3O/c1-9(11-4-7-13(20)14(21)8-11)10(2)27(12-5-6-12)19(28)15(18(24)26-3)16(25)17(22)23/h4,7-8,10,12,17H,1,5-6,25H2,2-3H3/b16-15?,26-18-.
What are the key properties of 3-amino-2-[cyclopropyl-[3-(3,4-dichlorophenyl)but-3-en-2-yl]carbamoyl]-4,4-difluoro-N-methylbut-2-enimidoyl fluoride?
3-amino-2-[cyclopropyl-[3-(3,4-dichlorophenyl)but-3-en-2-yl]carbamoyl]-4,4-difluoro-N-methylbut-2-enimidoyl fluoride has a molecular weight of 434.29 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[cyclopropyl-[3-(3,4-dichlorophenyl)but-3-en-2-yl]carbamoyl]-4,4-difluoro-N-methylbut-2-enimidoyl fluoride is sourced from PubChem (CID 174099629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).