5-(1,1-difluoroethyl)-2-hydroxy-N'-[[4-(trifluoromethyl)phenyl]methyl]benzenecarboximidamide

C17H15F5N2O — CID 144678459

IUPAC5-(1,1-difluoroethyl)-2-hydroxy-N'-[[4-(trifluoromethyl)phenyl]methyl]benzenecarboximidamide
SMILESCC(F)(F)c1ccc(O)c(/C(N)=N/Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C17H15F5N2O/c1-16(18,19)12-6-7-14(25)13(8-12)15(23)24-9-10-2-4-11(5-3-10)17(20,21)22/h2-8,25H,9H2,1H3,(H2,23,24)
InChIKeyCCCUBRFUTHPUAD-UHFFFAOYSA-N
MW358.31 g/mol
LogP4.43
Rot. Bonds4

About 5-(1,1-difluoroethyl)-2-hydroxy-N'-[[4-(trifluoromethyl)phenyl]methyl]benzenecarboximidamide

5-(1,1-difluoroethyl)-2-hydroxy-N'-[[4-(trifluoromethyl)phenyl]methyl]benzenecarboximidamide (PubChem CID 144678459) has the molecular formula C17H15F5N2O and a molecular weight of 358.31 g/mol. Its IUPAC name is 5-(1,1-difluoroethyl)-2-hydroxy-N'-[[4-(trifluoromethyl)phenyl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name5-(1,1-difluoroethyl)-2-hydroxy-N'-[[4-(trifluoromethyl)phenyl]methyl]benzenecarboximidamide
PubChem CID144678459
Molecular FormulaC17H15F5N2O
Molecular Weight358.31 g/mol
Exact Mass358.11
IUPAC Name5-(1,1-difluoroethyl)-2-hydroxy-N'-[[4-(trifluoromethyl)phenyl]methyl]benzenecarboximidamide
SMILESCC(F)(F)c1ccc(O)c(/C(N)=N/Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C17H15F5N2O/c1-16(18,19)12-6-7-14(25)13(8-12)15(23)24-9-10-2-4-11(5-3-10)17(20,21)22/h2-8,25H,9H2,1H3,(H2,23,24)
InChIKeyCCCUBRFUTHPUAD-UHFFFAOYSA-N
XLogP4.43
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 54.43
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'}

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Related Compounds

N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-ethyl-2-hydroxybenzenecarboximidamide
CID 137083359
N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-4-(trifluoromethyl)pyridine-2-carboximidamide;ethane
CID 144678118
5-(1,1-difluoroethyl)-N'-ethyl-2-methylbenzenecarboximidamide
CID 144678019
N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-fluoro-4-methylbenzenecarboximidamide
CID 123999158
N'-[[4-(trifluoromethyl)phenyl]methyl]butanimidamide
CID 63174113
5-chloro-N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-methoxypyridine-3-carboximidamide
CID 123707692
N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-4-propan-2-yloxypyridine-2-carboximidamide
CID 123292348
N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-methoxypyridine-3-carboximidamide
CID 123777466
4-oxo-N'-[[4-(trifluoromethyl)phenyl]methyl]-1,2,5-oxadiazole-3-carboximidamide
CID 67436059
3-methyl-N'-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide
CID 111037394
N'-propyl-4-(trifluoromethyl)benzenecarboximidamide
CID 154723292
N'-[(4-chlorophenyl)methyl]-4-[2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]propan-2-yl]benzenecarboximidamide
CID 170270607

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoroethyl)-2-hydroxy-N'-[[4-(trifluoromethyl)phenyl]methyl]benzenecarboximidamide?
The IUPAC name of 5-(1,1-difluoroethyl)-2-hydroxy-N'-[[4-(trifluoromethyl)phenyl]methyl]benzenecarboximidamide (CID 144678459) is 5-(1,1-difluoroethyl)-2-hydroxy-N'-[[4-(trifluoromethyl)phenyl]methyl]benzenecarboximidamide.
What is the SMILES notation for 5-(1,1-difluoroethyl)-2-hydroxy-N'-[[4-(trifluoromethyl)phenyl]methyl]benzenecarboximidamide?
The canonical SMILES for 5-(1,1-difluoroethyl)-2-hydroxy-N'-[[4-(trifluoromethyl)phenyl]methyl]benzenecarboximidamide is CC(F)(F)c1ccc(O)c(/C(N)=N/Cc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 5-(1,1-difluoroethyl)-2-hydroxy-N'-[[4-(trifluoromethyl)phenyl]methyl]benzenecarboximidamide?
The InChIKey is CCCUBRFUTHPUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F5N2O/c1-16(18,19)12-6-7-14(25)13(8-12)15(23)24-9-10-2-4-11(5-3-10)17(20,21)22/h2-8,25H,9H2,1H3,(H2,23,24).
What are the key properties of 5-(1,1-difluoroethyl)-2-hydroxy-N'-[[4-(trifluoromethyl)phenyl]methyl]benzenecarboximidamide?
5-(1,1-difluoroethyl)-2-hydroxy-N'-[[4-(trifluoromethyl)phenyl]methyl]benzenecarboximidamide has a molecular weight of 358.31 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoroethyl)-2-hydroxy-N'-[[4-(trifluoromethyl)phenyl]methyl]benzenecarboximidamide is sourced from PubChem (CID 144678459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).