N-(3,3-difluoro-2-methylidenebutylidene)-N'-methylcarbamimidoyl chloride

C7H9ClF2N2 — CID 174153182

IUPACN-(3,3-difluoro-2-methylidenebutylidene)-N'-methylcarbamimidoyl chloride
SMILESC=C(C=N/C(Cl)=N/C)C(C)(F)F
InChIInChI=1S/C7H9ClF2N2/c1-5(7(2,9)10)4-12-6(8)11-3/h4H,1H2,2-3H3/b11-6+,12-4?
InChIKeyYGYPRPNLIRSWKC-BDNUFDEPSA-N
MW194.61 g/mol
LogP2.49
Rot. Bonds2

About N-(3,3-difluoro-2-methylidenebutylidene)-N'-methylcarbamimidoyl chloride

N-(3,3-difluoro-2-methylidenebutylidene)-N'-methylcarbamimidoyl chloride (PubChem CID 174153182) has the molecular formula C7H9ClF2N2 and a molecular weight of 194.61 g/mol. Its IUPAC name is N-(3,3-difluoro-2-methylidenebutylidene)-N'-methylcarbamimidoyl chloride.

Molecular Properties

Compound NameN-(3,3-difluoro-2-methylidenebutylidene)-N'-methylcarbamimidoyl chloride
PubChem CID174153182
Molecular FormulaC7H9ClF2N2
Molecular Weight194.61 g/mol
Exact Mass194.04
IUPAC NameN-(3,3-difluoro-2-methylidenebutylidene)-N'-methylcarbamimidoyl chloride
SMILESC=C(C=N/C(Cl)=N/C)C(C)(F)F
InChIInChI=1S/C7H9ClF2N2/c1-5(7(2,9)10)4-12-6(8)11-3/h4H,1H2,2-3H3/b11-6+,12-4?
InChIKeyYGYPRPNLIRSWKC-BDNUFDEPSA-N
XLogP2.49
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.61
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-N'-methyl-N-(3-methyl-2-methylidenebutylidene)ethanimidamide
CID 91165496
3,3-difluoro-N-methyl-2-methylidenebutan-1-imine
CID 123703338
N'-methyl-N-(1,1,1-trifluoro-3-methylbut-3-en-2-ylidene)methanimidamide
CID 155442426
N'-methyl-N-(2-methylprop-2-enylidene)carbamimidoyl fluoride
CID 174286703
4,4,4-trifluoro-N-methyl-2-methylidenebutan-1-imine
CID 162596771
N'-methyl-N-(2-methylidenebutylidene)methanimidamide
CID 137390860

Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluoro-2-methylidenebutylidene)-N'-methylcarbamimidoyl chloride?
The IUPAC name of N-(3,3-difluoro-2-methylidenebutylidene)-N'-methylcarbamimidoyl chloride (CID 174153182) is N-(3,3-difluoro-2-methylidenebutylidene)-N'-methylcarbamimidoyl chloride.
What is the SMILES notation for N-(3,3-difluoro-2-methylidenebutylidene)-N'-methylcarbamimidoyl chloride?
The canonical SMILES for N-(3,3-difluoro-2-methylidenebutylidene)-N'-methylcarbamimidoyl chloride is C=C(C=N/C(Cl)=N/C)C(C)(F)F.
What is the InChIKey of N-(3,3-difluoro-2-methylidenebutylidene)-N'-methylcarbamimidoyl chloride?
The InChIKey is YGYPRPNLIRSWKC-BDNUFDEPSA-N. The full InChI is InChI=1S/C7H9ClF2N2/c1-5(7(2,9)10)4-12-6(8)11-3/h4H,1H2,2-3H3/b11-6+,12-4?.
What are the key properties of N-(3,3-difluoro-2-methylidenebutylidene)-N'-methylcarbamimidoyl chloride?
N-(3,3-difluoro-2-methylidenebutylidene)-N'-methylcarbamimidoyl chloride has a molecular weight of 194.61 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluoro-2-methylidenebutylidene)-N'-methylcarbamimidoyl chloride is sourced from PubChem (CID 174153182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).