N'-hydroxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarboximidamide

C12H15F3N2O2 — CID 82788437

IUPACN'-hydroxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarboximidamide
SMILESN/C(=N/O)c1ccc(COCCCC(F)(F)F)cc1
InChIInChI=1S/C12H15F3N2O2/c13-12(14,15)6-1-7-19-8-9-2-4-10(5-3-9)11(16)17-18/h2-5,18H,1,6-8H2,(H2,16,17)
InChIKeySESYTJNLPCCKGD-UHFFFAOYSA-N
MW276.26 g/mol
LogP2.64
Rot. Bonds6

About N'-hydroxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarboximidamide

N'-hydroxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarboximidamide (PubChem CID 82788437) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is N'-hydroxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarboximidamide
PubChem CID82788437
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC NameN'-hydroxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarboximidamide
SMILESN/C(=N/O)c1ccc(COCCCC(F)(F)F)cc1
InChIInChI=1S/C12H15F3N2O2/c13-12(14,15)6-1-7-19-8-9-2-4-10(5-3-9)11(16)17-18/h2-5,18H,1,6-8H2,(H2,16,17)
InChIKeySESYTJNLPCCKGD-UHFFFAOYSA-N
XLogP2.64
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-4-(4,4,4-trifluorobutoxy)benzenecarboximidamide
CID 113326452
4-(butoxymethyl)-N'-hydroxybenzenecarboximidamide
CID 43267729
N'-hydroxy-4-(3,3,3-trifluoropropyl)benzenecarboximidamide
CID 159992522
N'-hydroxy-2-methoxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarboximidamide
CID 106790455
N'-hydroxy-4-[2-(3,3,3-trifluoropropoxy)ethoxy]benzenecarboximidamide
CID 82954695
N'-hydroxy-4-[(4-methoxyphenyl)methoxymethyl]benzenecarboximidamide
CID 43196897
3-fluoro-N'-hydroxy-4-(3,3,3-trifluoropropoxymethyl)benzenecarboximidamide
CID 82955096
1-iodo-4-(8,8,8-trifluorooctoxymethyl)benzene
CID 54310842
4-[(E)-N'-hydroxycarbamimidoyl]-N-(5,5,5-trifluoropentyl)benzamide
CID 115521654
2-methoxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarbothioamide
CID 106789207
N-[[4-(4,4,4-trifluorobutoxymethyl)phenyl]methyl]propan-2-amine
CID 82792663
4-(2,2,2-trifluoroethoxymethyl)benzenecarbothioamide
CID 24698396

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarboximidamide (CID 82788437) is N'-hydroxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarboximidamide is N/C(=N/O)c1ccc(COCCCC(F)(F)F)cc1.
What is the InChIKey of N'-hydroxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarboximidamide?
The InChIKey is SESYTJNLPCCKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2/c13-12(14,15)6-1-7-19-8-9-2-4-10(5-3-9)11(16)17-18/h2-5,18H,1,6-8H2,(H2,16,17).
What are the key properties of N'-hydroxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarboximidamide?
N'-hydroxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarboximidamide has a molecular weight of 276.26 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarboximidamide is sourced from PubChem (CID 82788437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).