N'-hydroxy-4-(1,4-oxazepan-4-yl)-2-(trifluoromethyl)benzenecarboximidamide

C13H16F3N3O2 — CID 76979954

IUPACN'-hydroxy-4-(1,4-oxazepan-4-yl)-2-(trifluoromethyl)benzenecarboximidamide
SMILESNC(=NO)c1ccc(N2CCCOCC2)cc1C(F)(F)F
InChIInChI=1S/C13H16F3N3O2/c14-13(15,16)11-8-9(2-3-10(11)12(17)18-20)19-4-1-6-21-7-5-19/h2-3,8,20H,1,4-7H2,(H2,17,18)
InChIKeyAJQWJUUOJTYVDW-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.03
Rot. Bonds2

About N'-hydroxy-4-(1,4-oxazepan-4-yl)-2-(trifluoromethyl)benzenecarboximidamide

N'-hydroxy-4-(1,4-oxazepan-4-yl)-2-(trifluoromethyl)benzenecarboximidamide (PubChem CID 76979954) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is N'-hydroxy-4-(1,4-oxazepan-4-yl)-2-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-(1,4-oxazepan-4-yl)-2-(trifluoromethyl)benzenecarboximidamide
PubChem CID76979954
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC NameN'-hydroxy-4-(1,4-oxazepan-4-yl)-2-(trifluoromethyl)benzenecarboximidamide
SMILESNC(=NO)c1ccc(N2CCCOCC2)cc1C(F)(F)F
InChIInChI=1S/C13H16F3N3O2/c14-13(15,16)11-8-9(2-3-10(11)12(17)18-20)19-4-1-6-21-7-5-19/h2-3,8,20H,1,4-7H2,(H2,17,18)
InChIKeyAJQWJUUOJTYVDW-UHFFFAOYSA-N
XLogP2.03
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(1,4-thiazepan-4-yl)-2-(trifluoromethyl)benzenecarboximidamide
CID 76903823
N'-hydroxy-2-(1,4-oxazepan-4-yl)benzenecarboximidamide
CID 55154278
N'-hydroxy-4-morpholin-4-yl-3-(trifluoromethyl)benzenecarboximidamide
CID 59556629
4-piperidin-1-yl-2-(trifluoromethyl)benzohydrazide
CID 155928693
4-(1,4-diazepan-1-yl)-2-(trifluoromethyl)benzamide
CID 43138481
2-bromo-4-(1,4-oxazepan-4-yl)benzoic acid
CID 107282034
4-(1,4-oxazepan-4-yl)benzenecarbothioamide
CID 62974018
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 111069754
4-(4-pyrrolidin-1-ylphenyl)morpholine
CID 67305085
3-methyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide
CID 111069748
4-(2,2-dimethylmorpholin-4-yl)-2-(trifluoromethyl)benzenecarbothioamide
CID 43592932
N'-hydroxy-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarboximidamide
CID 103356289

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-(1,4-oxazepan-4-yl)-2-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-(1,4-oxazepan-4-yl)-2-(trifluoromethyl)benzenecarboximidamide (CID 76979954) is N'-hydroxy-4-(1,4-oxazepan-4-yl)-2-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-(1,4-oxazepan-4-yl)-2-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-(1,4-oxazepan-4-yl)-2-(trifluoromethyl)benzenecarboximidamide is NC(=NO)c1ccc(N2CCCOCC2)cc1C(F)(F)F.
What is the InChIKey of N'-hydroxy-4-(1,4-oxazepan-4-yl)-2-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is AJQWJUUOJTYVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c14-13(15,16)11-8-9(2-3-10(11)12(17)18-20)19-4-1-6-21-7-5-19/h2-3,8,20H,1,4-7H2,(H2,17,18).
What are the key properties of N'-hydroxy-4-(1,4-oxazepan-4-yl)-2-(trifluoromethyl)benzenecarboximidamide?
N'-hydroxy-4-(1,4-oxazepan-4-yl)-2-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 303.28 g/mol, XLogP of 2.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-(1,4-oxazepan-4-yl)-2-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 76979954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).