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

C17H22ClF3N2O2 — CID 73462285

IUPACN-[3-(cyclohexylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride
SMILESOC(CNC1CCCCC1)CON=C(Cl)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H22ClF3N2O2/c18-16(12-5-4-6-13(9-12)17(19,20)21)23-25-11-15(24)10-22-14-7-2-1-3-8-14/h4-6,9,14-15,22,24H,1-3,7-8,10-11H2
InChIKeyOTFJQGZEKBOFSO-UHFFFAOYSA-N
MW378.82 g/mol
LogP3.91
Rot. Bonds7

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

N-[3-(cyclohexylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride (PubChem CID 73462285) has the molecular formula C17H22ClF3N2O2 and a molecular weight of 378.82 g/mol. Its IUPAC name is N-[3-(cyclohexylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride.

Molecular Properties

Compound NameN-[3-(cyclohexylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride
PubChem CID73462285
Molecular FormulaC17H22ClF3N2O2
Molecular Weight378.82 g/mol
Exact Mass378.13
IUPAC NameN-[3-(cyclohexylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride
SMILESOC(CNC1CCCCC1)CON=C(Cl)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H22ClF3N2O2/c18-16(12-5-4-6-13(9-12)17(19,20)21)23-25-11-15(24)10-22-14-7-2-1-3-8-14/h4-6,9,14-15,22,24H,1-3,7-8,10-11H2
InChIKeyOTFJQGZEKBOFSO-UHFFFAOYSA-N
XLogP3.91
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.82
LogP ≤ 53.91
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-(Benzhydrylideneamino)oxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 12380465
(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
(1Z)-N-[3-(cyclohexylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride;hydrochloride
CID 18766222
(1Z)-N-[3-(diethylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride;hydrochloride
CID 18766237
(1Z)-N-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride;hydrochloride
CID 18766240
CID 18766289
CID 18766289
N-(2-hydroxy-3-piperidin-1-ylpropoxy)-3-(trifluoromethyl)benzenecarboximidoyl chloride
CID 53667877
N-[3-(diethylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride
CID 54210506
N-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride
CID 54344980
N-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride;hydrochloride
CID 73462275

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclohexylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride?
The IUPAC name of N-[3-(cyclohexylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride (CID 73462285) is N-[3-(cyclohexylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride.
What is the SMILES notation for N-[3-(cyclohexylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride?
The canonical SMILES for N-[3-(cyclohexylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride is OC(CNC1CCCCC1)CON=C(Cl)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[3-(cyclohexylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride?
The InChIKey is OTFJQGZEKBOFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClF3N2O2/c18-16(12-5-4-6-13(9-12)17(19,20)21)23-25-11-15(24)10-22-14-7-2-1-3-8-14/h4-6,9,14-15,22,24H,1-3,7-8,10-11H2.
What are the key properties of N-[3-(cyclohexylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride?
N-[3-(cyclohexylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride has a molecular weight of 378.82 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclohexylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride is sourced from PubChem (CID 73462285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).