N'-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidamide

C15H22F3N3O2 — CID 73462279

IUPACN'-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidamide
SMILESCC(C)(C)NCC(O)CON=C(N)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H22F3N3O2/c1-14(2,3)20-8-12(22)9-23-21-13(19)10-5-4-6-11(7-10)15(16,17)18/h4-7,12,20,22H,8-9H2,1-3H3,(H2,19,21)
InChIKeyIXSHLINKOULLGI-UHFFFAOYSA-N
MW333.35 g/mol
LogP2.09
Rot. Bonds6

About N'-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidamide

N'-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidamide (PubChem CID 73462279) has the molecular formula C15H22F3N3O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is N'-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidamide
PubChem CID73462279
Molecular FormulaC15H22F3N3O2
Molecular Weight333.35 g/mol
Exact Mass333.17
IUPAC NameN'-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidamide
SMILESCC(C)(C)NCC(O)CON=C(N)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H22F3N3O2/c1-14(2,3)20-8-12(22)9-23-21-13(19)10-5-4-6-11(7-10)15(16,17)18/h4-7,12,20,22H,8-9H2,1-3H3,(H2,19,21)
InChIKeyIXSHLINKOULLGI-UHFFFAOYSA-N
XLogP2.09
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 52.09
H-Bond Donors ≤ 53
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of N'-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidamide (CID 73462279) is N'-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for N'-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for N'-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidamide is CC(C)(C)NCC(O)CON=C(N)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N'-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is IXSHLINKOULLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O2/c1-14(2,3)20-8-12(22)9-23-21-13(19)10-5-4-6-11(7-10)15(16,17)18/h4-7,12,20,22H,8-9H2,1-3H3,(H2,19,21).
What are the key properties of N'-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidamide?
N'-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 333.35 g/mol, XLogP of 2.09, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 73462279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).