(1S)-1-(2,5-dimethylthiophen-3-yl)-3,3,3-trifluoropropan-1-amine

C9H12F3NS — CID 28940391

IUPAC(1S)-1-(2,5-dimethylthiophen-3-yl)-3,3,3-trifluoropropan-1-amine
SMILESCc1cc([C@@H](N)CC(F)(F)F)c(C)s1
InChIInChI=1S/C9H12F3NS/c1-5-3-7(6(2)14-5)8(13)4-9(10,11)12/h3,8H,4,13H2,1-2H3/t8-/m0/s1
InChIKeyXGBCTORLPYSJOD-QMMMGPOBSA-N
MW223.26 g/mol
LogP3.32
Rot. Bonds2

About (1S)-1-(2,5-dimethylthiophen-3-yl)-3,3,3-trifluoropropan-1-amine

(1S)-1-(2,5-dimethylthiophen-3-yl)-3,3,3-trifluoropropan-1-amine (PubChem CID 28940391) has the molecular formula C9H12F3NS and a molecular weight of 223.26 g/mol. Its IUPAC name is (1S)-1-(2,5-dimethylthiophen-3-yl)-3,3,3-trifluoropropan-1-amine.

Molecular Properties

Compound Name(1S)-1-(2,5-dimethylthiophen-3-yl)-3,3,3-trifluoropropan-1-amine
PubChem CID28940391
Molecular FormulaC9H12F3NS
Molecular Weight223.26 g/mol
Exact Mass223.06
IUPAC Name(1S)-1-(2,5-dimethylthiophen-3-yl)-3,3,3-trifluoropropan-1-amine
SMILESCc1cc([C@@H](N)CC(F)(F)F)c(C)s1
InChIInChI=1S/C9H12F3NS/c1-5-3-7(6(2)14-5)8(13)4-9(10,11)12/h3,8H,4,13H2,1-2H3/t8-/m0/s1
InChIKeyXGBCTORLPYSJOD-QMMMGPOBSA-N
XLogP3.32
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,5-dimethylthiophen-3-yl)-3,3,3-trifluoropropan-1-amine?
The IUPAC name of (1S)-1-(2,5-dimethylthiophen-3-yl)-3,3,3-trifluoropropan-1-amine (CID 28940391) is (1S)-1-(2,5-dimethylthiophen-3-yl)-3,3,3-trifluoropropan-1-amine.
What is the SMILES notation for (1S)-1-(2,5-dimethylthiophen-3-yl)-3,3,3-trifluoropropan-1-amine?
The canonical SMILES for (1S)-1-(2,5-dimethylthiophen-3-yl)-3,3,3-trifluoropropan-1-amine is Cc1cc([C@@H](N)CC(F)(F)F)c(C)s1.
What is the InChIKey of (1S)-1-(2,5-dimethylthiophen-3-yl)-3,3,3-trifluoropropan-1-amine?
The InChIKey is XGBCTORLPYSJOD-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H12F3NS/c1-5-3-7(6(2)14-5)8(13)4-9(10,11)12/h3,8H,4,13H2,1-2H3/t8-/m0/s1.
What are the key properties of (1S)-1-(2,5-dimethylthiophen-3-yl)-3,3,3-trifluoropropan-1-amine?
(1S)-1-(2,5-dimethylthiophen-3-yl)-3,3,3-trifluoropropan-1-amine has a molecular weight of 223.26 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,5-dimethylthiophen-3-yl)-3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 28940391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).