(1S)-1-(2,3-dimethoxyphenyl)-2,2,2-trifluoroethanamine

C10H12F3NO2 — CID 66510258

IUPAC(1S)-1-(2,3-dimethoxyphenyl)-2,2,2-trifluoroethanamine
SMILESCOc1cccc([C@H](N)C(F)(F)F)c1OC
InChIInChI=1S/C10H12F3NO2/c1-15-7-5-3-4-6(8(7)16-2)9(14)10(11,12)13/h3-5,9H,14H2,1-2H3/t9-/m0/s1
InChIKeyKYTLOKGMNHPXNX-VIFPVBQESA-N
MW235.20 g/mol
LogP2.27
Rot. Bonds3

About (1S)-1-(2,3-dimethoxyphenyl)-2,2,2-trifluoroethanamine

(1S)-1-(2,3-dimethoxyphenyl)-2,2,2-trifluoroethanamine (PubChem CID 66510258) has the molecular formula C10H12F3NO2 and a molecular weight of 235.20 g/mol. Its IUPAC name is (1S)-1-(2,3-dimethoxyphenyl)-2,2,2-trifluoroethanamine.

Molecular Properties

Compound Name(1S)-1-(2,3-dimethoxyphenyl)-2,2,2-trifluoroethanamine
PubChem CID66510258
Molecular FormulaC10H12F3NO2
Molecular Weight235.20 g/mol
Exact Mass235.08
IUPAC Name(1S)-1-(2,3-dimethoxyphenyl)-2,2,2-trifluoroethanamine
SMILESCOc1cccc([C@H](N)C(F)(F)F)c1OC
InChIInChI=1S/C10H12F3NO2/c1-15-7-5-3-4-6(8(7)16-2)9(14)10(11,12)13/h3-5,9H,14H2,1-2H3/t9-/m0/s1
InChIKeyKYTLOKGMNHPXNX-VIFPVBQESA-N
XLogP2.27
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-2,2,2-trifluoro-1-(4-methoxynaphthalen-1-yl)ethanamine
CID 29081387
1-(2,3-dimethoxyphenyl)-3,3,3-trifluoropropan-1-amine
CID 112693542
(1R)-2,2,2-trifluoro-1-(5-fluoro-2-methoxyphenyl)ethanamine
CID 28966440
(1S)-1-(2,3-dimethoxyphenyl)-2-methylpropan-1-amine
CID 97011790
(1S)-1-(2,3-dimethoxyphenyl)ethane-1,2-diamine
CID 55278892
(1R)-1-(2,3-dimethoxyphenyl)-2,3,3,3-tetrafluoro-2-(trifluoromethyl)propan-1-ol
CID 13460352
(1R,2S)-2-amino-1-(2,3-dimethoxyphenyl)propan-1-ol
CID 28743907
(2S)-2-amino-2-(2,3-dimethoxyphenyl)ethanol
CID 55278202
(1S)-1-(2,3-dimethoxyphenyl)prop-2-en-1-amine
CID 171218765
3,3,3-trifluoro-1-(2-methoxyphenyl)-2-(trifluoromethyl)propan-1-amine
CID 103311703
1-(5-chloro-2-methoxyphenyl)-2,2,2-trifluoroethanamine
CID 66511237
(1S,2R)-1-amino-1-(2,3-dimethoxyphenyl)propan-2-ol;hydrochloride
CID 171162154

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,3-dimethoxyphenyl)-2,2,2-trifluoroethanamine?
The IUPAC name of (1S)-1-(2,3-dimethoxyphenyl)-2,2,2-trifluoroethanamine (CID 66510258) is (1S)-1-(2,3-dimethoxyphenyl)-2,2,2-trifluoroethanamine.
What is the SMILES notation for (1S)-1-(2,3-dimethoxyphenyl)-2,2,2-trifluoroethanamine?
The canonical SMILES for (1S)-1-(2,3-dimethoxyphenyl)-2,2,2-trifluoroethanamine is COc1cccc([C@H](N)C(F)(F)F)c1OC.
What is the InChIKey of (1S)-1-(2,3-dimethoxyphenyl)-2,2,2-trifluoroethanamine?
The InChIKey is KYTLOKGMNHPXNX-VIFPVBQESA-N. The full InChI is InChI=1S/C10H12F3NO2/c1-15-7-5-3-4-6(8(7)16-2)9(14)10(11,12)13/h3-5,9H,14H2,1-2H3/t9-/m0/s1.
What are the key properties of (1S)-1-(2,3-dimethoxyphenyl)-2,2,2-trifluoroethanamine?
(1S)-1-(2,3-dimethoxyphenyl)-2,2,2-trifluoroethanamine has a molecular weight of 235.20 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,3-dimethoxyphenyl)-2,2,2-trifluoroethanamine is sourced from PubChem (CID 66510258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).