(1Z)-N-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride;hydrochloride

C14H19Cl2F3N2O2 — CID 18766240

IUPAC(1Z)-N-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride;hydrochloride
SMILESCC(C)NCC(O)CO/N=C(\Cl)c1cccc(C(F)(F)F)c1.Cl
InChIInChI=1S/C14H18ClF3N2O2.ClH/c1-9(2)19-7-12(21)8-22-20-13(15)10-4-3-5-11(6-10)14(16,17)18;/h3-6,9,12,19,21H,7-8H2,1-2H3;1H/b20-13-;
InChIKeyPISJOOHNFHZLRU-MASIZSFYSA-N
MW375.22 g/mol
LogP3.40
Rot. Bonds7

About (1Z)-N-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride;hydrochloride

(1Z)-N-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride;hydrochloride (PubChem CID 18766240) has the molecular formula C14H19Cl2F3N2O2 and a molecular weight of 375.22 g/mol. Its IUPAC name is (1Z)-N-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride;hydrochloride.

Molecular Properties

Compound Name(1Z)-N-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride;hydrochloride
PubChem CID18766240
Molecular FormulaC14H19Cl2F3N2O2
Molecular Weight375.22 g/mol
Exact Mass374.08
IUPAC Name(1Z)-N-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride;hydrochloride
SMILESCC(C)NCC(O)CO/N=C(\Cl)c1cccc(C(F)(F)F)c1.Cl
InChIInChI=1S/C14H18ClF3N2O2.ClH/c1-9(2)19-7-12(21)8-22-20-13(15)10-4-3-5-11(6-10)14(16,17)18;/h3-6,9,12,19,21H,7-8H2,1-2H3;1H/b20-13-;
InChIKeyPISJOOHNFHZLRU-MASIZSFYSA-N
XLogP3.40
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.22
LogP ≤ 53.40
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 (1Z)-N-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride;hydrochloride?
The IUPAC name of (1Z)-N-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride;hydrochloride (CID 18766240) is (1Z)-N-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride;hydrochloride.
What is the SMILES notation for (1Z)-N-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride;hydrochloride?
The canonical SMILES for (1Z)-N-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride;hydrochloride is CC(C)NCC(O)CO/N=C(\Cl)c1cccc(C(F)(F)F)c1.Cl.
What is the InChIKey of (1Z)-N-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride;hydrochloride?
The InChIKey is PISJOOHNFHZLRU-MASIZSFYSA-N. The full InChI is InChI=1S/C14H18ClF3N2O2.ClH/c1-9(2)19-7-12(21)8-22-20-13(15)10-4-3-5-11(6-10)14(16,17)18;/h3-6,9,12,19,21H,7-8H2,1-2H3;1H/b20-13-;.
What are the key properties of (1Z)-N-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride;hydrochloride?
(1Z)-N-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride;hydrochloride has a molecular weight of 375.22 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-N-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride;hydrochloride is sourced from PubChem (CID 18766240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).