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

C15H21Cl2F3N2O2 — CID 18766176

IUPAC(1Z)-N-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride;hydrochloride
SMILESCC(C)(C)NCC(O)CO/N=C(\Cl)c1cccc(C(F)(F)F)c1.Cl
InChIInChI=1S/C15H20ClF3N2O2.ClH/c1-14(2,3)20-8-12(22)9-23-21-13(16)10-5-4-6-11(7-10)15(17,18)19;/h4-7,12,20,22H,8-9H2,1-3H3;1H/b21-13-;
InChIKeySYQUVNNCSPQTDP-GNWMQEPYSA-N
MW389.25 g/mol
LogP3.79
Rot. Bonds6

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

(1Z)-N-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride;hydrochloride (PubChem CID 18766176) has the molecular formula C15H21Cl2F3N2O2 and a molecular weight of 389.25 g/mol. Its IUPAC name is (1Z)-N-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride;hydrochloride.

Molecular Properties

Compound Name(1Z)-N-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride;hydrochloride
PubChem CID18766176
Molecular FormulaC15H21Cl2F3N2O2
Molecular Weight389.25 g/mol
Exact Mass388.09
IUPAC Name(1Z)-N-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride;hydrochloride
SMILESCC(C)(C)NCC(O)CO/N=C(\Cl)c1cccc(C(F)(F)F)c1.Cl
InChIInChI=1S/C15H20ClF3N2O2.ClH/c1-14(2,3)20-8-12(22)9-23-21-13(16)10-5-4-6-11(7-10)15(17,18)19;/h4-7,12,20,22H,8-9H2,1-3H3;1H/b21-13-;
InChIKeySYQUVNNCSPQTDP-GNWMQEPYSA-N
XLogP3.79
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 53.79
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-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride;hydrochloride?
The IUPAC name of (1Z)-N-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride;hydrochloride (CID 18766176) is (1Z)-N-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride;hydrochloride.
What is the SMILES notation for (1Z)-N-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride;hydrochloride?
The canonical SMILES for (1Z)-N-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride;hydrochloride is CC(C)(C)NCC(O)CO/N=C(\Cl)c1cccc(C(F)(F)F)c1.Cl.
What is the InChIKey of (1Z)-N-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride;hydrochloride?
The InChIKey is SYQUVNNCSPQTDP-GNWMQEPYSA-N. The full InChI is InChI=1S/C15H20ClF3N2O2.ClH/c1-14(2,3)20-8-12(22)9-23-21-13(16)10-5-4-6-11(7-10)15(17,18)19;/h4-7,12,20,22H,8-9H2,1-3H3;1H/b21-13-;.
What are the key properties of (1Z)-N-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride;hydrochloride?
(1Z)-N-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride;hydrochloride has a molecular weight of 389.25 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-N-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride;hydrochloride is sourced from PubChem (CID 18766176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).