(1S)-2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethanamine

C11H14F3NO3 — CID 66512237

IUPAC(1S)-2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethanamine
SMILESCOc1cc([C@H](N)C(F)(F)F)cc(OC)c1OC
InChIInChI=1S/C11H14F3NO3/c1-16-7-4-6(10(15)11(12,13)14)5-8(17-2)9(7)18-3/h4-5,10H,15H2,1-3H3/t10-/m0/s1
InChIKeyDTMMWTIWVAGCLH-JTQLQIEISA-N
MW265.23 g/mol
LogP2.27
Rot. Bonds4

About (1S)-2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethanamine

(1S)-2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethanamine (PubChem CID 66512237) has the molecular formula C11H14F3NO3 and a molecular weight of 265.23 g/mol. Its IUPAC name is (1S)-2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethanamine.

Molecular Properties

Compound Name(1S)-2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethanamine
PubChem CID66512237
Molecular FormulaC11H14F3NO3
Molecular Weight265.23 g/mol
Exact Mass265.09
IUPAC Name(1S)-2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethanamine
SMILESCOc1cc([C@H](N)C(F)(F)F)cc(OC)c1OC
InChIInChI=1S/C11H14F3NO3/c1-16-7-4-6(10(15)11(12,13)14)5-8(17-2)9(7)18-3/h4-5,10H,15H2,1-3H3/t10-/m0/s1
InChIKeyDTMMWTIWVAGCLH-JTQLQIEISA-N
XLogP2.27
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171240418
(3S)-3-amino-2,2-difluoro-3-(3,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride
CID 171246127
4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-bromo-6-methoxyphenol
CID 66512189
4-(1-amino-2,2,2-trifluoroethyl)-2-methoxyphenol
CID 77128126
(1R)-2-fluoro-1-(3,4,5-trimethoxyphenyl)ethanamine
CID 28820340
ethyl (3S)-3-amino-2,2-difluoro-3-(3,4,5-trimethoxyphenyl)propanoate;hydrochloride
CID 171246116
(1S)-2,2,2-trifluoro-1-(4-methoxy-3-methylphenyl)ethanamine
CID 56971873
1-[3,4-dimethoxy-5-(trifluoromethyl)phenyl]ethanamine
CID 84706946
5-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-methoxyphenol
CID 66511017
N-ethyl-2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethanamine
CID 66204962
(1S)-3,3-difluoro-1-(3,4,5-trimethoxyphenyl)propan-1-amine
CID 171312849
(1S)-1-(3,4,5-trimethoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 171199595

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethanamine?
The IUPAC name of (1S)-2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethanamine (CID 66512237) is (1S)-2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethanamine.
What is the SMILES notation for (1S)-2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethanamine?
The canonical SMILES for (1S)-2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethanamine is COc1cc([C@H](N)C(F)(F)F)cc(OC)c1OC.
What is the InChIKey of (1S)-2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethanamine?
The InChIKey is DTMMWTIWVAGCLH-JTQLQIEISA-N. The full InChI is InChI=1S/C11H14F3NO3/c1-16-7-4-6(10(15)11(12,13)14)5-8(17-2)9(7)18-3/h4-5,10H,15H2,1-3H3/t10-/m0/s1.
What are the key properties of (1S)-2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethanamine?
(1S)-2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethanamine has a molecular weight of 265.23 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethanamine is sourced from PubChem (CID 66512237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).