(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethanamine

C17H18F3NO2 — CID 66512660

IUPAC(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethanamine
SMILESCCOc1cc([C@H](N)C(F)(F)F)ccc1OCc1ccccc1
InChIInChI=1S/C17H18F3NO2/c1-2-22-15-10-13(16(21)17(18,19)20)8-9-14(15)23-11-12-6-4-3-5-7-12/h3-10,16H,2,11,21H2,1H3/t16-/m0/s1
InChIKeySPJJEWFRDGEPAQ-INIZCTEOSA-N
MW325.33 g/mol
LogP4.23
Rot. Bonds6

About (1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethanamine

(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethanamine (PubChem CID 66512660) has the molecular formula C17H18F3NO2 and a molecular weight of 325.33 g/mol. Its IUPAC name is (1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethanamine.

Molecular Properties

Compound Name(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethanamine
PubChem CID66512660
Molecular FormulaC17H18F3NO2
Molecular Weight325.33 g/mol
Exact Mass325.13
IUPAC Name(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethanamine
SMILESCCOc1cc([C@H](N)C(F)(F)F)ccc1OCc1ccccc1
InChIInChI=1S/C17H18F3NO2/c1-2-22-15-10-13(16(21)17(18,19)20)8-9-14(15)23-11-12-6-4-3-5-7-12/h3-10,16H,2,11,21H2,1H3/t16-/m0/s1
InChIKeySPJJEWFRDGEPAQ-INIZCTEOSA-N
XLogP4.23
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171243156
(1R)-2,2,2-trifluoro-1-(4-methoxy-3-phenylmethoxyphenyl)ethanamine
CID 66512512
(2S)-2-amino-2-(3-ethoxy-4-phenylmethoxyphenyl)ethanol
CID 66515702
(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-amine;hydrochloride
CID 171210406
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3,3-difluoropropan-1-amine
CID 171313199
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine
CID 171230019
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-amine
CID 171230009
(3S)-3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-ol
CID 171230054
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)butane-1,4-diamine
CID 171230001
3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propanoic acid
CID 16642004
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)pentan-1-amine;hydrochloride
CID 171230016
(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171210418

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethanamine?
The IUPAC name of (1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethanamine (CID 66512660) is (1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethanamine.
What is the SMILES notation for (1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethanamine?
The canonical SMILES for (1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethanamine is CCOc1cc([C@H](N)C(F)(F)F)ccc1OCc1ccccc1.
What is the InChIKey of (1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethanamine?
The InChIKey is SPJJEWFRDGEPAQ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H18F3NO2/c1-2-22-15-10-13(16(21)17(18,19)20)8-9-14(15)23-11-12-6-4-3-5-7-12/h3-10,16H,2,11,21H2,1H3/t16-/m0/s1.
What are the key properties of (1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethanamine?
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethanamine has a molecular weight of 325.33 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethanamine is sourced from PubChem (CID 66512660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).