N-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride

C15H20ClF3N2O2 — CID 54344980

IUPACN-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride
SMILESCC(C)(C)NCC(O)CON=C(Cl)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H20ClF3N2O2/c1-14(2,3)20-8-12(22)9-23-21-13(16)10-5-4-6-11(7-10)15(17,18)19/h4-7,12,20,22H,8-9H2,1-3H3
InChIKeyUBRPHJXPDFMSRI-UHFFFAOYSA-N
MW352.78 g/mol
LogP3.37
Rot. Bonds6

About N-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride

N-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride (PubChem CID 54344980) has the molecular formula C15H20ClF3N2O2 and a molecular weight of 352.78 g/mol. Its IUPAC name is N-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride.

Molecular Properties

Compound NameN-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride
PubChem CID54344980
Molecular FormulaC15H20ClF3N2O2
Molecular Weight352.78 g/mol
Exact Mass352.12
IUPAC NameN-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride
SMILESCC(C)(C)NCC(O)CON=C(Cl)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H20ClF3N2O2/c1-14(2,3)20-8-12(22)9-23-21-13(16)10-5-4-6-11(7-10)15(17,18)19/h4-7,12,20,22H,8-9H2,1-3H3
InChIKeyUBRPHJXPDFMSRI-UHFFFAOYSA-N
XLogP3.37
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.78
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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)benzenecarboximidoyl chloride?
The IUPAC name of N-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride (CID 54344980) is N-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride.
What is the SMILES notation for N-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride?
The canonical SMILES for N-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride is CC(C)(C)NCC(O)CON=C(Cl)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride?
The InChIKey is UBRPHJXPDFMSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClF3N2O2/c1-14(2,3)20-8-12(22)9-23-21-13(16)10-5-4-6-11(7-10)15(17,18)19/h4-7,12,20,22H,8-9H2,1-3H3.
What are the key properties of N-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride?
N-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride has a molecular weight of 352.78 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 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)benzenecarboximidoyl chloride is sourced from PubChem (CID 54344980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).