(3S)-3-(4-fluorophenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;oxalic acid

C19H19F4NO5 — CID 25016764

IUPAC(3S)-3-(4-fluorophenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;oxalic acid
SMILESCNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccc(F)cc1.O=C(O)C(=O)O
InChIInChI=1S/C17H17F4NO.C2H2O4/c1-22-11-10-16(12-2-6-14(18)7-3-12)23-15-8-4-13(5-9-15)17(19,20)21;3-1(4)2(5)6/h2-9,16,22H,10-11H2,1H3;(H,3,4)(H,5,6)/t16-;/m0./s1
InChIKeyKTAGIAGJGWEBPM-NTISSMGPSA-N
MW417.36 g/mol
LogP3.73
Rot. Bonds6

About (3S)-3-(4-fluorophenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;oxalic acid

(3S)-3-(4-fluorophenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;oxalic acid (PubChem CID 25016764) has the molecular formula C19H19F4NO5 and a molecular weight of 417.36 g/mol. Its IUPAC name is (3S)-3-(4-fluorophenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;oxalic acid.

Molecular Properties

Compound Name(3S)-3-(4-fluorophenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;oxalic acid
PubChem CID25016764
Molecular FormulaC19H19F4NO5
Molecular Weight417.36 g/mol
Exact Mass417.12
IUPAC Name(3S)-3-(4-fluorophenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;oxalic acid
SMILESCNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccc(F)cc1.O=C(O)C(=O)O
InChIInChI=1S/C17H17F4NO.C2H2O4/c1-22-11-10-16(12-2-6-14(18)7-3-12)23-15-8-4-13(5-9-15)17(19,20)21;3-1(4)2(5)6/h2-9,16,22H,10-11H2,1H3;(H,3,4)(H,5,6)/t16-;/m0./s1
InChIKeyKTAGIAGJGWEBPM-NTISSMGPSA-N
XLogP3.73
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.36
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-fluorophenoxy)-N-methyl-3-phenylpropan-1-amine;oxalic acid
CID 12807456
(Z)-but-2-enedioic acid;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 11281720
N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine chloride
CID 44669843
N-benzyl-3-(3,4-dimethoxyphenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;3-(3,4-dimethoxyphenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;oxalic acid
CID 173146406
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-(2,3,4,5,6-pentadeuteriophenyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride
CID 57369117
N-chloro-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 54285023
N-hydroxy-3-[[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propanamide
CID 175586540
N-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 24946498
3-(1-benzylpiperidin-4-yl)-1-[4-[3-(methylamino)-1-[4-(trifluoromethyl)phenyl]propoxy]phenyl]propan-1-one
CID 139836307

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-fluorophenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;oxalic acid?
The IUPAC name of (3S)-3-(4-fluorophenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;oxalic acid (CID 25016764) is (3S)-3-(4-fluorophenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;oxalic acid.
What is the SMILES notation for (3S)-3-(4-fluorophenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;oxalic acid?
The canonical SMILES for (3S)-3-(4-fluorophenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;oxalic acid is CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccc(F)cc1.O=C(O)C(=O)O.
What is the InChIKey of (3S)-3-(4-fluorophenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;oxalic acid?
The InChIKey is KTAGIAGJGWEBPM-NTISSMGPSA-N. The full InChI is InChI=1S/C17H17F4NO.C2H2O4/c1-22-11-10-16(12-2-6-14(18)7-3-12)23-15-8-4-13(5-9-15)17(19,20)21;3-1(4)2(5)6/h2-9,16,22H,10-11H2,1H3;(H,3,4)(H,5,6)/t16-;/m0./s1.
What are the key properties of (3S)-3-(4-fluorophenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;oxalic acid?
(3S)-3-(4-fluorophenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;oxalic acid has a molecular weight of 417.36 g/mol, XLogP of 3.73, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-fluorophenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;oxalic acid is sourced from PubChem (CID 25016764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).