3-methyl-4-(2,2,3,3-tetrafluoropropoxymethyl)benzenecarboximidamide

C12H14F4N2O — CID 114483751

IUPAC3-methyl-4-(2,2,3,3-tetrafluoropropoxymethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(COCC(F)(F)C(F)F)c(C)c1
InChIInChI=1S/C12H14F4N2O/c1-7-4-8(10(17)18)2-3-9(7)5-19-6-12(15,16)11(13)14/h2-4,11H,5-6H2,1H3,(H3,17,18)
InChIKeyAMLRYHFHSRVOSR-UHFFFAOYSA-N
MW278.25 g/mol
LogP2.70
Rot. Bonds6

About 3-methyl-4-(2,2,3,3-tetrafluoropropoxymethyl)benzenecarboximidamide

3-methyl-4-(2,2,3,3-tetrafluoropropoxymethyl)benzenecarboximidamide (PubChem CID 114483751) has the molecular formula C12H14F4N2O and a molecular weight of 278.25 g/mol. Its IUPAC name is 3-methyl-4-(2,2,3,3-tetrafluoropropoxymethyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-methyl-4-(2,2,3,3-tetrafluoropropoxymethyl)benzenecarboximidamide
PubChem CID114483751
Molecular FormulaC12H14F4N2O
Molecular Weight278.25 g/mol
Exact Mass278.10
IUPAC Name3-methyl-4-(2,2,3,3-tetrafluoropropoxymethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(COCC(F)(F)C(F)F)c(C)c1
InChIInChI=1S/C12H14F4N2O/c1-7-4-8(10(17)18)2-3-9(7)5-19-6-12(15,16)11(13)14/h2-4,11H,5-6H2,1H3,(H3,17,18)
InChIKeyAMLRYHFHSRVOSR-UHFFFAOYSA-N
XLogP2.70
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.25
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2,2,3,3-tetrafluoropropoxymethyl)benzenecarboximidamide?
The IUPAC name of 3-methyl-4-(2,2,3,3-tetrafluoropropoxymethyl)benzenecarboximidamide (CID 114483751) is 3-methyl-4-(2,2,3,3-tetrafluoropropoxymethyl)benzenecarboximidamide.
What is the SMILES notation for 3-methyl-4-(2,2,3,3-tetrafluoropropoxymethyl)benzenecarboximidamide?
The canonical SMILES for 3-methyl-4-(2,2,3,3-tetrafluoropropoxymethyl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(COCC(F)(F)C(F)F)c(C)c1.
What is the InChIKey of 3-methyl-4-(2,2,3,3-tetrafluoropropoxymethyl)benzenecarboximidamide?
The InChIKey is AMLRYHFHSRVOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F4N2O/c1-7-4-8(10(17)18)2-3-9(7)5-19-6-12(15,16)11(13)14/h2-4,11H,5-6H2,1H3,(H3,17,18).
What are the key properties of 3-methyl-4-(2,2,3,3-tetrafluoropropoxymethyl)benzenecarboximidamide?
3-methyl-4-(2,2,3,3-tetrafluoropropoxymethyl)benzenecarboximidamide has a molecular weight of 278.25 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2,2,3,3-tetrafluoropropoxymethyl)benzenecarboximidamide is sourced from PubChem (CID 114483751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).