benzoic acid;bis(methyl-[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium);dichloride

C48H50Cl2F6N2O6 — CID 139119300

IUPACbenzoic acid;bis(methyl-[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium);dichloride
SMILESC[NH2+]CC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1.C[NH2+]CC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.[Cl-].[Cl-]
InChIInChI=1S/2C17H18F3NO.2C7H6O2.2ClH/c2*1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20;2*8-7(9)6-4-2-1-3-5-6;;/h2*2-10,16,21H,11-12H2,1H3;2*1-5H,(H,8,9);2*1H/t2*16-;;;;/m11..../s1
InChIKeyFZDSRIYOIWJITO-PZUDXSRISA-N
MW935.83 g/mol
LogP3.60
Rot. Bonds14

About benzoic acid;bis(methyl-[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium);dichloride

benzoic acid;bis(methyl-[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium);dichloride (PubChem CID 139119300) has the molecular formula C48H50Cl2F6N2O6 and a molecular weight of 935.83 g/mol. Its IUPAC name is benzoic acid;bis(methyl-[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium);dichloride.

Molecular Properties

Compound Namebenzoic acid;bis(methyl-[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium);dichloride
PubChem CID139119300
Molecular FormulaC48H50Cl2F6N2O6
Molecular Weight935.83 g/mol
Exact Mass934.30
IUPAC Namebenzoic acid;bis(methyl-[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium);dichloride
SMILESC[NH2+]CC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1.C[NH2+]CC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.[Cl-].[Cl-]
InChIInChI=1S/2C17H18F3NO.2C7H6O2.2ClH/c2*1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20;2*8-7(9)6-4-2-1-3-5-6;;/h2*2-10,16,21H,11-12H2,1H3;2*1-5H,(H,8,9);2*1H/t2*16-;;;;/m11..../s1
InChIKeyFZDSRIYOIWJITO-PZUDXSRISA-N
XLogP3.60
TPSA126.28 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500935.83
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 118721133
4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride
CID 117598506
1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride
CID 117597928
Fluoxetine hydrochloride:fumaric acid cocrystal (2:1)
CID 139119301
Fluoxetine hydrochloride:succinic acid cocrystal (2:1)
CID 139119302
4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride
CID 117592958
4-hydroxy-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-2-one;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride
CID 117594172
N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate;dihydrochloride
CID 117595932
3-(2-methoxyphenyl)prop-2-enoic acid;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride
CID 117595952
13-cyclopent-2-en-1-yltridecanoic acid;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride
CID 117596044
10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride
CID 117597326
N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;2-(1-phenylprop-2-enyl)cyclohexa-2,5-diene-1,4-dione;hydrochloride
CID 117597339

Frequently Asked Questions

What is the IUPAC name of benzoic acid;bis(methyl-[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium);dichloride?
The IUPAC name of benzoic acid;bis(methyl-[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium);dichloride (CID 139119300) is benzoic acid;bis(methyl-[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium);dichloride.
What is the SMILES notation for benzoic acid;bis(methyl-[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium);dichloride?
The canonical SMILES for benzoic acid;bis(methyl-[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium);dichloride is C[NH2+]CC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1.C[NH2+]CC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.[Cl-].[Cl-].
What is the InChIKey of benzoic acid;bis(methyl-[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium);dichloride?
The InChIKey is FZDSRIYOIWJITO-PZUDXSRISA-N. The full InChI is InChI=1S/2C17H18F3NO.2C7H6O2.2ClH/c2*1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20;2*8-7(9)6-4-2-1-3-5-6;;/h2*2-10,16,21H,11-12H2,1H3;2*1-5H,(H,8,9);2*1H/t2*16-;;;;/m11..../s1.
What are the key properties of benzoic acid;bis(methyl-[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium);dichloride?
benzoic acid;bis(methyl-[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium);dichloride has a molecular weight of 935.83 g/mol, XLogP of 3.60, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;bis(methyl-[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium);dichloride is sourced from PubChem (CID 139119300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).