4,4,4-trifluoro-1-(2-methylthiolan-2-yl)butan-1-amine

C9H16F3NS — CID 105156346

IUPAC4,4,4-trifluoro-1-(2-methylthiolan-2-yl)butan-1-amine
SMILESCC1(C(N)CCC(F)(F)F)CCCS1
InChIInChI=1S/C9H16F3NS/c1-8(4-2-6-14-8)7(13)3-5-9(10,11)12/h7H,2-6,13H2,1H3
InChIKeyORFXQGHGRCZYBG-UHFFFAOYSA-N
MW227.29 g/mol
LogP2.94
Rot. Bonds3

About 4,4,4-trifluoro-1-(2-methylthiolan-2-yl)butan-1-amine

4,4,4-trifluoro-1-(2-methylthiolan-2-yl)butan-1-amine (PubChem CID 105156346) has the molecular formula C9H16F3NS and a molecular weight of 227.29 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(2-methylthiolan-2-yl)butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(2-methylthiolan-2-yl)butan-1-amine
PubChem CID105156346
Molecular FormulaC9H16F3NS
Molecular Weight227.29 g/mol
Exact Mass227.10
IUPAC Name4,4,4-trifluoro-1-(2-methylthiolan-2-yl)butan-1-amine
SMILESCC1(C(N)CCC(F)(F)F)CCCS1
InChIInChI=1S/C9H16F3NS/c1-8(4-2-6-14-8)7(13)3-5-9(10,11)12/h7H,2-6,13H2,1H3
InChIKeyORFXQGHGRCZYBG-UHFFFAOYSA-N
XLogP2.94
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-Methyl-6-(2,2,2-trifluoroethyl)thian-3-amine
CID 91346030
7-(Aminomethylsulfanyl)-3-(trifluoromethyl)heptan-2-amine
CID 129095905
2,4-Dimethyl-5-[2-(2,2,2-trifluoroethyl)pentyl]-1,3-thiazolidine
CID 143806352
1-(3,5-Dimethylthiolan-2-yl)-2,2,2-trifluoroethanamine
CID 163576724
[(4S)-3,4-dimethyl-5-(2,2,2-trifluoroethyl)thiolan-2-yl]methanamine
CID 173844600
2-(Cyclopentylmethylsulfanyl)-1,1,1-trifluoropentan-3-amine
CID 63119275
3-(Cyclopentylmethylsulfanyl)-4,4,4-trifluorobutan-2-amine
CID 63119283
4,4,4-Trifluoro-1-(thiolan-2-yl)butan-1-amine
CID 80621890
N-ethyl-4,4,4-trifluoro-1-(2-methylthiolan-2-yl)butan-1-amine
CID 105156297
5,5,5-Trifluoro-1-(thian-4-yl)pentan-2-amine
CID 105156348
4,4,4-trifluoro-N-methyl-1-(thiolan-3-yl)butan-1-amine
CID 105156385
4,4,4-trifluoro-N-methyl-1-(2-methylthiolan-2-yl)butan-1-amine
CID 105156418

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(2-methylthiolan-2-yl)butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-1-(2-methylthiolan-2-yl)butan-1-amine (CID 105156346) is 4,4,4-trifluoro-1-(2-methylthiolan-2-yl)butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-1-(2-methylthiolan-2-yl)butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-1-(2-methylthiolan-2-yl)butan-1-amine is CC1(C(N)CCC(F)(F)F)CCCS1.
What is the InChIKey of 4,4,4-trifluoro-1-(2-methylthiolan-2-yl)butan-1-amine?
The InChIKey is ORFXQGHGRCZYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NS/c1-8(4-2-6-14-8)7(13)3-5-9(10,11)12/h7H,2-6,13H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-(2-methylthiolan-2-yl)butan-1-amine?
4,4,4-trifluoro-1-(2-methylthiolan-2-yl)butan-1-amine has a molecular weight of 227.29 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(2-methylthiolan-2-yl)butan-1-amine is sourced from PubChem (CID 105156346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).