(3R)-N-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride

C17H19ClF3NO — CID 57369117

IUPAC(3R)-N-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride
SMILESCl.[2H]c1c([2H])c([2H])c([C@@H](CCNC)Oc2ccc(C(F)(F)F)cc2)c([2H])c1[2H]
InChIInChI=1S/C17H18F3NO.ClH/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20;/h2-10,16,21H,11-12H2,1H3;1H/t16-;/m1./s1/i2D,3D,4D,5D,6D;
InChIKeyGIYXAJPCNFJEHY-WUFKBSLMSA-N
MW350.82 g/mol
LogP4.86
Rot. Bonds6

About (3R)-N-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride

(3R)-N-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride (PubChem CID 57369117) has the molecular formula C17H19ClF3NO and a molecular weight of 350.82 g/mol. Its IUPAC name is (3R)-N-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride.

Molecular Properties

Compound Name(3R)-N-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride
PubChem CID57369117
Molecular FormulaC17H19ClF3NO
Molecular Weight350.82 g/mol
Exact Mass350.14
IUPAC Name(3R)-N-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride
SMILESCl.[2H]c1c([2H])c([2H])c([C@@H](CCNC)Oc2ccc(C(F)(F)F)cc2)c([2H])c1[2H]
InChIInChI=1S/C17H18F3NO.ClH/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20;/h2-10,16,21H,11-12H2,1H3;1H/t16-;/m1./s1/i2D,3D,4D,5D,6D;
InChIKeyGIYXAJPCNFJEHY-WUFKBSLMSA-N
XLogP4.86
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.82
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl-3-(4-methylphenoxy)-3-(2,3,4,5,6-pentadeuteriophenyl)propan-1-amine
CID 58297794
N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine chloride
CID 44669843
N-methyl-3-[4-(trifluoromethyl)phenoxy]-3-(3-tritiophenyl)propan-1-amine
CID 11758740
3-(6-methoxynaphthalen-2-yl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 159228228
N-deuterio-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 138402735
(3R)-N-methyl-3-[4-(trifluoromethyl)phenoxy]hexan-1-amine
CID 69455400
3-deuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;1,1-dideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;2,2-dideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;1,1,2,2,3-pentadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;1,1,2,2-tetradeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 162164791
2,2-dideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;1,1,2,2,3-pentadeuterio-3-phenyl-N-(trideuteriomethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;1,1,3-trideuterio-3-phenyl-N-(trideuteriomethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;2,2,3-trideuterio-3-phenyl-N-(trideuteriomethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 162164792
(3S)-3-(4-fluorophenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;oxalic acid
CID 25016764
1,1,3-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 58297931
(Z)-but-2-enedioic acid;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 11281720
N-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 24946498

Frequently Asked Questions

What is the IUPAC name of (3R)-N-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride?
The IUPAC name of (3R)-N-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride (CID 57369117) is (3R)-N-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride.
What is the SMILES notation for (3R)-N-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride?
The canonical SMILES for (3R)-N-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride is Cl.[2H]c1c([2H])c([2H])c([C@@H](CCNC)Oc2ccc(C(F)(F)F)cc2)c([2H])c1[2H].
What is the InChIKey of (3R)-N-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride?
The InChIKey is GIYXAJPCNFJEHY-WUFKBSLMSA-N. The full InChI is InChI=1S/C17H18F3NO.ClH/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20;/h2-10,16,21H,11-12H2,1H3;1H/t16-;/m1./s1/i2D,3D,4D,5D,6D;.
What are the key properties of (3R)-N-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride?
(3R)-N-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride has a molecular weight of 350.82 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride is sourced from PubChem (CID 57369117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).