(1Z)-N-[3-(cyclohexylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride;hydrochloride

C17H23Cl2F3N2O2 — CID 18766222

IUPAC(1Z)-N-[3-(cyclohexylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride;hydrochloride
SMILESCl.OC(CNC1CCCCC1)CO/N=C(\Cl)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H22ClF3N2O2.ClH/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;1H/b23-16-;
InChIKeyJAEKPJLJZJQECR-YGCQTIHHSA-N
MW415.28 g/mol
LogP4.33
Rot. Bonds7

About (1Z)-N-[3-(cyclohexylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride;hydrochloride

(1Z)-N-[3-(cyclohexylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride;hydrochloride (PubChem CID 18766222) has the molecular formula C17H23Cl2F3N2O2 and a molecular weight of 415.28 g/mol. Its IUPAC name is (1Z)-N-[3-(cyclohexylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride;hydrochloride.

Molecular Properties

Compound Name(1Z)-N-[3-(cyclohexylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride;hydrochloride
PubChem CID18766222
Molecular FormulaC17H23Cl2F3N2O2
Molecular Weight415.28 g/mol
Exact Mass414.11
IUPAC Name(1Z)-N-[3-(cyclohexylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride;hydrochloride
SMILESCl.OC(CNC1CCCCC1)CO/N=C(\Cl)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H22ClF3N2O2.ClH/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;1H/b23-16-;
InChIKeyJAEKPJLJZJQECR-YGCQTIHHSA-N
XLogP4.33
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.28
LogP ≤ 54.33
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-[3-(cyclohexylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride;hydrochloride?
The IUPAC name of (1Z)-N-[3-(cyclohexylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride;hydrochloride (CID 18766222) is (1Z)-N-[3-(cyclohexylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride;hydrochloride.
What is the SMILES notation for (1Z)-N-[3-(cyclohexylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride;hydrochloride?
The canonical SMILES for (1Z)-N-[3-(cyclohexylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride;hydrochloride is Cl.OC(CNC1CCCCC1)CO/N=C(\Cl)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (1Z)-N-[3-(cyclohexylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride;hydrochloride?
The InChIKey is JAEKPJLJZJQECR-YGCQTIHHSA-N. The full InChI is InChI=1S/C17H22ClF3N2O2.ClH/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;1H/b23-16-;.
What are the key properties of (1Z)-N-[3-(cyclohexylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride;hydrochloride?
(1Z)-N-[3-(cyclohexylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride;hydrochloride has a molecular weight of 415.28 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-N-[3-(cyclohexylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride;hydrochloride is sourced from PubChem (CID 18766222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).