N-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride

C14H18ClF3N2O2 — CID 73462293

IUPACN-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride
SMILESCC(C)NCC(O)CON=C(Cl)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H18ClF3N2O2/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
InChIKeyITHBCNONNXQQJW-UHFFFAOYSA-N
MW338.76 g/mol
LogP2.98
Rot. Bonds7

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

N-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride (PubChem CID 73462293) has the molecular formula C14H18ClF3N2O2 and a molecular weight of 338.76 g/mol. Its IUPAC name is N-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride.

Molecular Properties

Compound NameN-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride
PubChem CID73462293
Molecular FormulaC14H18ClF3N2O2
Molecular Weight338.76 g/mol
Exact Mass338.10
IUPAC NameN-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride
SMILESCC(C)NCC(O)CON=C(Cl)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H18ClF3N2O2/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
InChIKeyITHBCNONNXQQJW-UHFFFAOYSA-N
XLogP2.98
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.76
LogP ≤ 52.98
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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Related Compounds

1-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]oxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 45262616
1-[(E)-benzylideneamino]oxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 12380442
1-[(E)-benzylideneamino]oxy-3-(tert-butylamino)propan-2-ol;hydrochloride
CID 12380443
1-[(E)-1-phenylethylideneamino]oxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 12380445
1-(tert-butylamino)-3-[(E)-1-phenylethylideneamino]oxypropan-2-ol;hydrochloride
CID 12380447
1-(Benzhydrylideneamino)oxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 12380465
1-(tert-butylamino)-3-[(E)-1-(4-fluorophenyl)ethylideneamino]oxypropan-2-ol;hydrochloride
CID 12380529
(1Z)-N-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride;hydrochloride
CID 18766176
(1Z)-N-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride
CID 18766177
N'-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidamide;hydrochloride
CID 18766197
N'-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidamide
CID 18766198
(1Z)-N-[3-(cyclohexylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride;hydrochloride
CID 18766222

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride?
The IUPAC name of N-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride (CID 73462293) is N-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride.
What is the SMILES notation for N-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride?
The canonical SMILES for N-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride is CC(C)NCC(O)CON=C(Cl)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride?
The InChIKey is ITHBCNONNXQQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClF3N2O2/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.
What are the key properties of N-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride?
N-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride has a molecular weight of 338.76 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride is sourced from PubChem (CID 73462293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).