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

C38H44Cl2F6N2O6 — CID 139119302

IUPACbutanedioic acid;methyl-[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;methyl-[(3S)-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)CCC(=O)O.[Cl-].[Cl-]
InChIInChI=1S/2C17H18F3NO.C4H6O4.2ClH/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;5-3(6)1-2-4(7)8;;/h2*2-10,16,21H,11-12H2,1H3;1-2H2,(H,5,6)(H,7,8);2*1H/t2*16-;;;/m10.../s1
InChIKeyYYIFUJMYPJXFKL-UVEUQFPUSA-N
MW809.67 g/mol
LogP0.76
Rot. Bonds15

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

butanedioic acid;methyl-[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;methyl-[(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;dichloride (PubChem CID 139119302) has the molecular formula C38H44Cl2F6N2O6 and a molecular weight of 809.67 g/mol. Its IUPAC name is butanedioic acid;methyl-[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;methyl-[(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;dichloride.

Molecular Properties

Compound Namebutanedioic acid;methyl-[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;methyl-[(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;dichloride
PubChem CID139119302
Molecular FormulaC38H44Cl2F6N2O6
Molecular Weight809.67 g/mol
Exact Mass808.25
IUPAC Namebutanedioic acid;methyl-[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;methyl-[(3S)-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)CCC(=O)O.[Cl-].[Cl-]
InChIInChI=1S/2C17H18F3NO.C4H6O4.2ClH/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;5-3(6)1-2-4(7)8;;/h2*2-10,16,21H,11-12H2,1H3;1-2H2,(H,5,6)(H,7,8);2*1H/t2*16-;;;/m10.../s1
InChIKeyYYIFUJMYPJXFKL-UVEUQFPUSA-N
XLogP0.76
TPSA126.28 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500809.67
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze butanedioic acid;methyl-[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;methyl-[(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;dichloride with MolForge

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Related Compounds

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CID 49796768
N',N'-bis[[4-(2-phenylethoxy)phenyl]methyl]butane-1,4-diamine;2,2,2-trifluoroacetic acid
CID 49796769
Fluoxetine oxalate
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Prozac.Prozac
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N-Methyl-3-phenyl-3-[4-[18F](trifluoromethyl)phenoxy]propan-1-amine trifluoroacetate
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Fluoxetine hydrochloride:benzoic acid cocrystal (1:1)
CID 139119300
Fluoxetine hydrochloride:fumaric acid cocrystal (2:1)
CID 139119301
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
(4-hydroxyphenyl) acetate;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride
CID 117596404
N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;dihydrochloride
CID 117597883
Benzenepropanamine, N-methyl-I(3)-[4-(trifluoromethyl)phenoxy]-, acetate (1:1)
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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;methyl-[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;methyl-[(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;dichloride?
The IUPAC name of butanedioic acid;methyl-[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;methyl-[(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;dichloride (CID 139119302) is butanedioic acid;methyl-[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;methyl-[(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;dichloride.
What is the SMILES notation for butanedioic acid;methyl-[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;methyl-[(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;dichloride?
The canonical SMILES for butanedioic acid;methyl-[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;methyl-[(3S)-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)CCC(=O)O.[Cl-].[Cl-].
What is the InChIKey of butanedioic acid;methyl-[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;methyl-[(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;dichloride?
The InChIKey is YYIFUJMYPJXFKL-UVEUQFPUSA-N. The full InChI is InChI=1S/2C17H18F3NO.C4H6O4.2ClH/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;5-3(6)1-2-4(7)8;;/h2*2-10,16,21H,11-12H2,1H3;1-2H2,(H,5,6)(H,7,8);2*1H/t2*16-;;;/m10.../s1.
What are the key properties of butanedioic acid;methyl-[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;methyl-[(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;dichloride?
butanedioic acid;methyl-[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;methyl-[(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;dichloride has a molecular weight of 809.67 g/mol, XLogP of 0.76, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;methyl-[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;methyl-[(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;dichloride is sourced from PubChem (CID 139119302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).