3-[2-chloro-5-(trifluoromethyl)phenoxy]-3-pyridin-3-ylpropan-1-amine;oxalic acid

C17H16ClF3N2O5 — CID 22489916

IUPAC3-[2-chloro-5-(trifluoromethyl)phenoxy]-3-pyridin-3-ylpropan-1-amine;oxalic acid
SMILESNCCC(Oc1cc(C(F)(F)F)ccc1Cl)c1cccnc1.O=C(O)C(=O)O
InChIInChI=1S/C15H14ClF3N2O.C2H2O4/c16-12-4-3-11(15(17,18)19)8-14(12)22-13(5-6-20)10-2-1-7-21-9-10;3-1(4)2(5)6/h1-4,7-9,13H,5-6,20H2;(H,3,4)(H,5,6)
InChIKeyDFPXBABCGUXOBC-UHFFFAOYSA-N
MW420.77 g/mol
LogP3.38
Rot. Bonds5

About 3-[2-chloro-5-(trifluoromethyl)phenoxy]-3-pyridin-3-ylpropan-1-amine;oxalic acid

3-[2-chloro-5-(trifluoromethyl)phenoxy]-3-pyridin-3-ylpropan-1-amine;oxalic acid (PubChem CID 22489916) has the molecular formula C17H16ClF3N2O5 and a molecular weight of 420.77 g/mol. Its IUPAC name is 3-[2-chloro-5-(trifluoromethyl)phenoxy]-3-pyridin-3-ylpropan-1-amine;oxalic acid.

Molecular Properties

Compound Name3-[2-chloro-5-(trifluoromethyl)phenoxy]-3-pyridin-3-ylpropan-1-amine;oxalic acid
PubChem CID22489916
Molecular FormulaC17H16ClF3N2O5
Molecular Weight420.77 g/mol
Exact Mass420.07
IUPAC Name3-[2-chloro-5-(trifluoromethyl)phenoxy]-3-pyridin-3-ylpropan-1-amine;oxalic acid
SMILESNCCC(Oc1cc(C(F)(F)F)ccc1Cl)c1cccnc1.O=C(O)C(=O)O
InChIInChI=1S/C15H14ClF3N2O.C2H2O4/c16-12-4-3-11(15(17,18)19)8-14(12)22-13(5-6-20)10-2-1-7-21-9-10;3-1(4)2(5)6/h1-4,7-9,13H,5-6,20H2;(H,3,4)(H,5,6)
InChIKeyDFPXBABCGUXOBC-UHFFFAOYSA-N
XLogP3.38
TPSA122.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.77
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-4-amino-3-[4-chloro-3-(pyridin-4-ylmethoxy)phenyl]butanoic acid
CID 46931250
(3R)-4-amino-3-[4-chloro-3-(pyridin-3-ylmethoxy)phenyl]butanoic acid
CID 49792996
(3R)-4-amino-3-[4-chloro-3-(2-pyridin-4-ylethoxy)phenyl]butanoic acid
CID 49792997
(3R)-4-amino-3-[4-chloro-3-[(1R)-1-pyridin-4-ylethoxy]phenyl]butanoic acid
CID 49792998
(3R)-4-amino-3-[4-chloro-3-[(3-chloro-4-pyridinyl)methoxy]phenyl]butanoic acid
CID 49793003
(3R)-4-amino-3-[4-chloro-3-[(1-oxidopyridin-1-ium-4-yl)methoxy]phenyl]butanoic acid
CID 57392797
(3R)-4-amino-3-[4-chloro-3-[(3-methyl-4-pyridinyl)methoxy]phenyl]butanoic acid
CID 57403242
(3R)-4-amino-3-[4-chloro-3-[(1S)-1-pyridin-4-ylethoxy]phenyl]butanoic acid
CID 57394613
N-methyl-3-phenyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-amine;oxalic acid
CID 20788709
Pyridin-3-ylmethyl 2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetate
CID 10273740
2-[(2-Chloro-4-fluorophenoxy)-pyridin-3-ylmethyl]morpholine
CID 11674199
Ethyl 2-[2-chloro-4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoate
CID 12897238

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(trifluoromethyl)phenoxy]-3-pyridin-3-ylpropan-1-amine;oxalic acid?
The IUPAC name of 3-[2-chloro-5-(trifluoromethyl)phenoxy]-3-pyridin-3-ylpropan-1-amine;oxalic acid (CID 22489916) is 3-[2-chloro-5-(trifluoromethyl)phenoxy]-3-pyridin-3-ylpropan-1-amine;oxalic acid.
What is the SMILES notation for 3-[2-chloro-5-(trifluoromethyl)phenoxy]-3-pyridin-3-ylpropan-1-amine;oxalic acid?
The canonical SMILES for 3-[2-chloro-5-(trifluoromethyl)phenoxy]-3-pyridin-3-ylpropan-1-amine;oxalic acid is NCCC(Oc1cc(C(F)(F)F)ccc1Cl)c1cccnc1.O=C(O)C(=O)O.
What is the InChIKey of 3-[2-chloro-5-(trifluoromethyl)phenoxy]-3-pyridin-3-ylpropan-1-amine;oxalic acid?
The InChIKey is DFPXBABCGUXOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3N2O.C2H2O4/c16-12-4-3-11(15(17,18)19)8-14(12)22-13(5-6-20)10-2-1-7-21-9-10;3-1(4)2(5)6/h1-4,7-9,13H,5-6,20H2;(H,3,4)(H,5,6).
What are the key properties of 3-[2-chloro-5-(trifluoromethyl)phenoxy]-3-pyridin-3-ylpropan-1-amine;oxalic acid?
3-[2-chloro-5-(trifluoromethyl)phenoxy]-3-pyridin-3-ylpropan-1-amine;oxalic acid has a molecular weight of 420.77 g/mol, XLogP of 3.38, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-(trifluoromethyl)phenoxy]-3-pyridin-3-ylpropan-1-amine;oxalic acid is sourced from PubChem (CID 22489916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).