(2S)-4,4,4-trifluoro-2-(thiophen-2-ylmethyl)butan-1-amine

C9H12F3NS — CID 129494621

IUPAC(2S)-4,4,4-trifluoro-2-(thiophen-2-ylmethyl)butan-1-amine
SMILESNC[C@H](Cc1cccs1)CC(F)(F)F
InChIInChI=1S/C9H12F3NS/c10-9(11,12)5-7(6-13)4-8-2-1-3-14-8/h1-3,7H,4-6,13H2/t7-/m1/s1
InChIKeyIBCJUMJRWPRNEU-SSDOTTSWSA-N
MW223.26 g/mol
LogP2.82
Rot. Bonds4

About (2S)-4,4,4-trifluoro-2-(thiophen-2-ylmethyl)butan-1-amine

(2S)-4,4,4-trifluoro-2-(thiophen-2-ylmethyl)butan-1-amine (PubChem CID 129494621) has the molecular formula C9H12F3NS and a molecular weight of 223.26 g/mol. Its IUPAC name is (2S)-4,4,4-trifluoro-2-(thiophen-2-ylmethyl)butan-1-amine.

Molecular Properties

Compound Name(2S)-4,4,4-trifluoro-2-(thiophen-2-ylmethyl)butan-1-amine
PubChem CID129494621
Molecular FormulaC9H12F3NS
Molecular Weight223.26 g/mol
Exact Mass223.06
IUPAC Name(2S)-4,4,4-trifluoro-2-(thiophen-2-ylmethyl)butan-1-amine
SMILESNC[C@H](Cc1cccs1)CC(F)(F)F
InChIInChI=1S/C9H12F3NS/c10-9(11,12)5-7(6-13)4-8-2-1-3-14-8/h1-3,7H,4-6,13H2/t7-/m1/s1
InChIKeyIBCJUMJRWPRNEU-SSDOTTSWSA-N
XLogP2.82
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-chlorophenyl)methyl]-3-thiophen-2-ylpropan-1-amine
CID 62528407
methyl 3-amino-5,5,5-trifluoro-2-(thiophen-2-ylmethyl)pentanoate
CID 171618098
3,3,3-trifluoro-2-N-methyl-2-N-(1-thiophen-2-ylpropan-2-yl)propane-1,2-diamine
CID 79475884
2-(sulfanylmethyl)-3-thiophen-2-ylpropan-1-ol
CID 117246313
[4,4,4-trifluoro-1-thiophen-2-yl-3-(trifluoromethyl)butan-2-yl]hydrazine
CID 103312764
4-amino-1-thiophen-2-ylbutan-2-ol
CID 71778098
2-(aminomethyl)-4-thiophen-2-ylbutan-1-ol
CID 63774699
2-ethyl-4-thiophen-2-ylbutan-1-amine
CID 63774088
2-[2-(chloromethyl)butyl]thiophene
CID 66035000
4,4,4-trifluoro-3-(thiophen-2-ylmethyl)butanoic acid
CID 82534868
2-[(3-fluorophenyl)methyl]-4-thiophen-2-ylbutan-1-amine
CID 63774451
(1,1-difluoro-3-thiophen-2-ylpropan-2-yl)hydrazine
CID 105265228

Frequently Asked Questions

What is the IUPAC name of (2S)-4,4,4-trifluoro-2-(thiophen-2-ylmethyl)butan-1-amine?
The IUPAC name of (2S)-4,4,4-trifluoro-2-(thiophen-2-ylmethyl)butan-1-amine (CID 129494621) is (2S)-4,4,4-trifluoro-2-(thiophen-2-ylmethyl)butan-1-amine.
What is the SMILES notation for (2S)-4,4,4-trifluoro-2-(thiophen-2-ylmethyl)butan-1-amine?
The canonical SMILES for (2S)-4,4,4-trifluoro-2-(thiophen-2-ylmethyl)butan-1-amine is NC[C@H](Cc1cccs1)CC(F)(F)F.
What is the InChIKey of (2S)-4,4,4-trifluoro-2-(thiophen-2-ylmethyl)butan-1-amine?
The InChIKey is IBCJUMJRWPRNEU-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H12F3NS/c10-9(11,12)5-7(6-13)4-8-2-1-3-14-8/h1-3,7H,4-6,13H2/t7-/m1/s1.
What are the key properties of (2S)-4,4,4-trifluoro-2-(thiophen-2-ylmethyl)butan-1-amine?
(2S)-4,4,4-trifluoro-2-(thiophen-2-ylmethyl)butan-1-amine has a molecular weight of 223.26 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4,4-trifluoro-2-(thiophen-2-ylmethyl)butan-1-amine is sourced from PubChem (CID 129494621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).