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

C15H20ClF3N2O2 — CID 54210506

IUPACN-[3-(diethylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride
SMILESCCN(CC)CC(O)CON=C(Cl)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H20ClF3N2O2/c1-3-21(4-2)9-13(22)10-23-20-14(16)11-6-5-7-12(8-11)15(17,18)19/h5-8,13,22H,3-4,9-10H2,1-2H3
InChIKeyPVPQEXBBZXWZKU-UHFFFAOYSA-N
MW352.78 g/mol
LogP3.33
Rot. Bonds8

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

N-[3-(diethylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride (PubChem CID 54210506) has the molecular formula C15H20ClF3N2O2 and a molecular weight of 352.78 g/mol. Its IUPAC name is N-[3-(diethylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride.

Molecular Properties

Compound NameN-[3-(diethylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride
PubChem CID54210506
Molecular FormulaC15H20ClF3N2O2
Molecular Weight352.78 g/mol
Exact Mass352.12
IUPAC NameN-[3-(diethylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride
SMILESCCN(CC)CC(O)CON=C(Cl)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H20ClF3N2O2/c1-3-21(4-2)9-13(22)10-23-20-14(16)11-6-5-7-12(8-11)15(17,18)19/h5-8,13,22H,3-4,9-10H2,1-2H3
InChIKeyPVPQEXBBZXWZKU-UHFFFAOYSA-N
XLogP3.33
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.78
LogP ≤ 53.33
H-Bond Donors ≤ 51
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-(diethylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride?
The IUPAC name of N-[3-(diethylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride (CID 54210506) is N-[3-(diethylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride.
What is the SMILES notation for N-[3-(diethylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride?
The canonical SMILES for N-[3-(diethylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride is CCN(CC)CC(O)CON=C(Cl)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[3-(diethylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride?
The InChIKey is PVPQEXBBZXWZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClF3N2O2/c1-3-21(4-2)9-13(22)10-23-20-14(16)11-6-5-7-12(8-11)15(17,18)19/h5-8,13,22H,3-4,9-10H2,1-2H3.
What are the key properties of N-[3-(diethylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride?
N-[3-(diethylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride has a molecular weight of 352.78 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride is sourced from PubChem (CID 54210506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).