N'-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidamide;hydrochloride

C15H23ClF3N3O2 — CID 18766197

IUPACN'-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidamide;hydrochloride
SMILESCC(C)(C)NCC(O)CO/N=C(\N)c1cccc(C(F)(F)F)c1.Cl
InChIInChI=1S/C15H22F3N3O2.ClH/c1-14(2,3)20-8-12(22)9-23-21-13(19)10-5-4-6-11(7-10)15(16,17)18;/h4-7,12,20,22H,8-9H2,1-3H3,(H2,19,21);1H
InChIKeyXSTWNXNXMODAHO-UHFFFAOYSA-N
MW369.82 g/mol
LogP2.51
Rot. Bonds6

About N'-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidamide;hydrochloride

N'-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidamide;hydrochloride (PubChem CID 18766197) has the molecular formula C15H23ClF3N3O2 and a molecular weight of 369.82 g/mol. Its IUPAC name is N'-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidamide;hydrochloride.

Molecular Properties

Compound NameN'-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidamide;hydrochloride
PubChem CID18766197
Molecular FormulaC15H23ClF3N3O2
Molecular Weight369.82 g/mol
Exact Mass369.14
IUPAC NameN'-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidamide;hydrochloride
SMILESCC(C)(C)NCC(O)CO/N=C(\N)c1cccc(C(F)(F)F)c1.Cl
InChIInChI=1S/C15H22F3N3O2.ClH/c1-14(2,3)20-8-12(22)9-23-21-13(19)10-5-4-6-11(7-10)15(16,17)18;/h4-7,12,20,22H,8-9H2,1-3H3,(H2,19,21);1H
InChIKeyXSTWNXNXMODAHO-UHFFFAOYSA-N
XLogP2.51
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.82
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(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
CID 18766198
(1Z)-N-[3-(cyclohexylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride;hydrochloride
CID 18766222
(1Z)-N-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride;hydrochloride
CID 18766240
CID 18766289
CID 18766289
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
CID 73462278
CID 73462278
N'-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidamide
CID 73462279
N-[3-(cyclohexylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride;hydrochloride
CID 73462284
N-[3-(cyclohexylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidoyl chloride
CID 73462285

Frequently Asked Questions

What is the IUPAC name of N'-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidamide;hydrochloride?
The IUPAC name of N'-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidamide;hydrochloride (CID 18766197) is N'-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidamide;hydrochloride.
What is the SMILES notation for N'-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidamide;hydrochloride?
The canonical SMILES for N'-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidamide;hydrochloride is CC(C)(C)NCC(O)CO/N=C(\N)c1cccc(C(F)(F)F)c1.Cl.
What is the InChIKey of N'-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidamide;hydrochloride?
The InChIKey is XSTWNXNXMODAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O2.ClH/c1-14(2,3)20-8-12(22)9-23-21-13(19)10-5-4-6-11(7-10)15(16,17)18;/h4-7,12,20,22H,8-9H2,1-3H3,(H2,19,21);1H.
What are the key properties of N'-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidamide;hydrochloride?
N'-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidamide;hydrochloride has a molecular weight of 369.82 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidamide;hydrochloride is sourced from PubChem (CID 18766197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).