N-benzyl-2-[3-(trifluoromethyl)phenoxy]ethanamine;oxalic acid

C18H18F3NO5 — CID 16614040

IUPACN-benzyl-2-[3-(trifluoromethyl)phenoxy]ethanamine;oxalic acid
SMILESFC(F)(F)c1cccc(OCCNCc2ccccc2)c1.O=C(O)C(=O)O
InChIInChI=1S/C16H16F3NO.C2H2O4/c17-16(18,19)14-7-4-8-15(11-14)21-10-9-20-12-13-5-2-1-3-6-13;3-1(4)2(5)6/h1-8,11,20H,9-10,12H2;(H,3,4)(H,5,6)
InChIKeyLKMBUAIUPMVRLL-UHFFFAOYSA-N
MW385.34 g/mol
LogP3.03
Rot. Bonds6

About N-benzyl-2-[3-(trifluoromethyl)phenoxy]ethanamine;oxalic acid

N-benzyl-2-[3-(trifluoromethyl)phenoxy]ethanamine;oxalic acid (PubChem CID 16614040) has the molecular formula C18H18F3NO5 and a molecular weight of 385.34 g/mol. Its IUPAC name is N-benzyl-2-[3-(trifluoromethyl)phenoxy]ethanamine;oxalic acid.

Molecular Properties

Compound NameN-benzyl-2-[3-(trifluoromethyl)phenoxy]ethanamine;oxalic acid
PubChem CID16614040
Molecular FormulaC18H18F3NO5
Molecular Weight385.34 g/mol
Exact Mass385.11
IUPAC NameN-benzyl-2-[3-(trifluoromethyl)phenoxy]ethanamine;oxalic acid
SMILESFC(F)(F)c1cccc(OCCNCc2ccccc2)c1.O=C(O)C(=O)O
InChIInChI=1S/C16H16F3NO.C2H2O4/c17-16(18,19)14-7-4-8-15(11-14)21-10-9-20-12-13-5-2-1-3-6-13;3-1(4)2(5)6/h1-8,11,20H,9-10,12H2;(H,3,4)(H,5,6)
InChIKeyLKMBUAIUPMVRLL-UHFFFAOYSA-N
XLogP3.03
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-4-[3-(trifluoromethyl)phenoxy]butan-1-amine
CID 18176646
N-benzyl-2-(4-tert-butylphenoxy)ethanamine;oxalic acid
CID 2934321
2-phenyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]ethanesulfonamide
CID 30867214
N-[2-[3-(trifluoromethyl)phenoxy]ethyl]aniline
CID 62597659
N-(furan-2-ylmethyl)-2-[3-(trifluoromethyl)phenoxy]ethanamine
CID 6457238
2-amino-2-phenyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide
CID 120589464
2-amino-2-phenyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide;hydrochloride
CID 120589463
3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 28830273
2-phenyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]butanamide
CID 85462760
1-(trifluoromethyl)-3-[3-[3-(trifluoromethyl)phenoxy]propoxy]benzene
CID 2766200
1-phenyl-N-[3-(trifluoromethyl)phenoxy]methanamine
CID 91170353
1-(3-hydroxypropyl)-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]urea
CID 110894379

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[3-(trifluoromethyl)phenoxy]ethanamine;oxalic acid?
The IUPAC name of N-benzyl-2-[3-(trifluoromethyl)phenoxy]ethanamine;oxalic acid (CID 16614040) is N-benzyl-2-[3-(trifluoromethyl)phenoxy]ethanamine;oxalic acid.
What is the SMILES notation for N-benzyl-2-[3-(trifluoromethyl)phenoxy]ethanamine;oxalic acid?
The canonical SMILES for N-benzyl-2-[3-(trifluoromethyl)phenoxy]ethanamine;oxalic acid is FC(F)(F)c1cccc(OCCNCc2ccccc2)c1.O=C(O)C(=O)O.
What is the InChIKey of N-benzyl-2-[3-(trifluoromethyl)phenoxy]ethanamine;oxalic acid?
The InChIKey is LKMBUAIUPMVRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO.C2H2O4/c17-16(18,19)14-7-4-8-15(11-14)21-10-9-20-12-13-5-2-1-3-6-13;3-1(4)2(5)6/h1-8,11,20H,9-10,12H2;(H,3,4)(H,5,6).
What are the key properties of N-benzyl-2-[3-(trifluoromethyl)phenoxy]ethanamine;oxalic acid?
N-benzyl-2-[3-(trifluoromethyl)phenoxy]ethanamine;oxalic acid has a molecular weight of 385.34 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[3-(trifluoromethyl)phenoxy]ethanamine;oxalic acid is sourced from PubChem (CID 16614040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).