(1S)-3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-amine;hydrochloride

C12H17ClF3NO3 — CID 171219378

IUPAC(1S)-3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-amine;hydrochloride
SMILESCOc1ccc([C@@H](N)CC(F)(F)F)c(OC)c1OC.Cl
InChIInChI=1S/C12H16F3NO3.ClH/c1-17-9-5-4-7(8(16)6-12(13,14)15)10(18-2)11(9)19-3;/h4-5,8H,6,16H2,1-3H3;1H/t8-;/m0./s1
InChIKeyTXLUFCBYASZUOG-QRPNPIFTSA-N
MW315.72 g/mol
LogP3.09
Rot. Bonds5

About (1S)-3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-amine;hydrochloride

(1S)-3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-amine;hydrochloride (PubChem CID 171219378) has the molecular formula C12H17ClF3NO3 and a molecular weight of 315.72 g/mol. Its IUPAC name is (1S)-3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-amine;hydrochloride
PubChem CID171219378
Molecular FormulaC12H17ClF3NO3
Molecular Weight315.72 g/mol
Exact Mass315.08
IUPAC Name(1S)-3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-amine;hydrochloride
SMILESCOc1ccc([C@@H](N)CC(F)(F)F)c(OC)c1OC.Cl
InChIInChI=1S/C12H16F3NO3.ClH/c1-17-9-5-4-7(8(16)6-12(13,14)15)10(18-2)11(9)19-3;/h4-5,8H,6,16H2,1-3H3;1H/t8-;/m0./s1
InChIKeyTXLUFCBYASZUOG-QRPNPIFTSA-N
XLogP3.09
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.72
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dimethoxyphenyl)-3,3,3-trifluoropropan-1-amine
CID 112693542
3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-ol
CID 61082565
(2R)-2-amino-2-(2,3,4-trimethoxyphenyl)ethanol
CID 42579797
4,4-dimethyl-1-(2,3,4-trimethoxyphenyl)pentan-1-amine
CID 115850047
(1R)-4-methyl-1-(2,3,4-trimethoxyphenyl)pentan-1-amine
CID 171199872
(1S)-1-(2,3,4-trimethoxyphenyl)hexan-1-amine;hydrochloride
CID 171219374
(1R)-3,3,3-trifluoro-1-(2,4,5-trimethoxyphenyl)propan-1-amine
CID 103694284
(1R)-1-(2-chloro-3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-amine
CID 171202005
(1R)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride
CID 171198881
(3S)-3-amino-3-(2,3,4-trimethoxyphenyl)propanamide
CID 29059945
(1R,3R)-3-amino-4,4-dimethyl-1-(2,3,4-trimethoxyphenyl)pentan-1-ol;hydrochloride
CID 171237731
(1R)-3,3,3-trifluoro-1-(2-methoxynaphthalen-1-yl)propan-1-amine;hydrochloride
CID 171212938

Frequently Asked Questions

What is the IUPAC name of (1S)-3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-amine;hydrochloride?
The IUPAC name of (1S)-3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-amine;hydrochloride (CID 171219378) is (1S)-3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-amine;hydrochloride?
The canonical SMILES for (1S)-3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-amine;hydrochloride is COc1ccc([C@@H](N)CC(F)(F)F)c(OC)c1OC.Cl.
What is the InChIKey of (1S)-3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-amine;hydrochloride?
The InChIKey is TXLUFCBYASZUOG-QRPNPIFTSA-N. The full InChI is InChI=1S/C12H16F3NO3.ClH/c1-17-9-5-4-7(8(16)6-12(13,14)15)10(18-2)11(9)19-3;/h4-5,8H,6,16H2,1-3H3;1H/t8-;/m0./s1.
What are the key properties of (1S)-3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-amine;hydrochloride?
(1S)-3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-amine;hydrochloride has a molecular weight of 315.72 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-amine;hydrochloride is sourced from PubChem (CID 171219378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).