N-ethyl-5,5,5-trifluoro-1-(thian-4-yl)pentan-2-amine

C12H22F3NS — CID 105156512

IUPACN-ethyl-5,5,5-trifluoro-1-(thian-4-yl)pentan-2-amine
SMILESCCNC(CCC(F)(F)F)CC1CCSCC1
InChIInChI=1S/C12H22F3NS/c1-2-16-11(3-6-12(13,14)15)9-10-4-7-17-8-5-10/h10-11,16H,2-9H2,1H3
InChIKeyUSFUNXMDBFBGKY-UHFFFAOYSA-N
MW269.38 g/mol
LogP3.84
Rot. Bonds6

About N-ethyl-5,5,5-trifluoro-1-(thian-4-yl)pentan-2-amine

N-ethyl-5,5,5-trifluoro-1-(thian-4-yl)pentan-2-amine (PubChem CID 105156512) has the molecular formula C12H22F3NS and a molecular weight of 269.38 g/mol. Its IUPAC name is N-ethyl-5,5,5-trifluoro-1-(thian-4-yl)pentan-2-amine.

Molecular Properties

Compound NameN-ethyl-5,5,5-trifluoro-1-(thian-4-yl)pentan-2-amine
PubChem CID105156512
Molecular FormulaC12H22F3NS
Molecular Weight269.38 g/mol
Exact Mass269.14
IUPAC NameN-ethyl-5,5,5-trifluoro-1-(thian-4-yl)pentan-2-amine
SMILESCCNC(CCC(F)(F)F)CC1CCSCC1
InChIInChI=1S/C12H22F3NS/c1-2-16-11(3-6-12(13,14)15)9-10-4-7-17-8-5-10/h10-11,16H,2-9H2,1H3
InChIKeyUSFUNXMDBFBGKY-UHFFFAOYSA-N
XLogP3.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 53.84
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
5-[2-(4-Fluorocyclohexyl)sulfanylethyl]-2-methylpiperidine
CID 140640625
2,4-Dimethyl-5-[2-(2,2,2-trifluoroethyl)pentyl]-1,3-thiazolidine
CID 143806352
3-methyl-6-N-(4-methylsulfanylbutyl)-1-N-(2,2,2-trifluoroethyl)heptane-1,6-diamine
CID 146254139
3-Butan-2-yl-2-methyl-3-propan-2-ylsulfonyl-6-(trifluoromethyl)piperidine
CID 167269058
2-(1,1-Difluoroethyl)-5-methyl-3-methylsulfanylpiperidine
CID 176942873
N-(3-methylsulfanylpropyl)-3-(trifluoromethyl)cyclohexan-1-amine
CID 43434423
N-[3-(trifluoromethyl)cyclohexyl]thian-4-amine
CID 43434425
N-(3-methylsulfanylpropyl)-2-(trifluoromethyl)cyclohexan-1-amine
CID 43434511
N-[2-(trifluoromethyl)cyclohexyl]thian-4-amine
CID 43434513
N-(3-methylsulfanylpropyl)-4-(trifluoromethyl)cyclohexan-1-amine
CID 43434639
N-[4-(trifluoromethyl)cyclohexyl]thian-4-amine
CID 43434641

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5,5,5-trifluoro-1-(thian-4-yl)pentan-2-amine?
The IUPAC name of N-ethyl-5,5,5-trifluoro-1-(thian-4-yl)pentan-2-amine (CID 105156512) is N-ethyl-5,5,5-trifluoro-1-(thian-4-yl)pentan-2-amine.
What is the SMILES notation for N-ethyl-5,5,5-trifluoro-1-(thian-4-yl)pentan-2-amine?
The canonical SMILES for N-ethyl-5,5,5-trifluoro-1-(thian-4-yl)pentan-2-amine is CCNC(CCC(F)(F)F)CC1CCSCC1.
What is the InChIKey of N-ethyl-5,5,5-trifluoro-1-(thian-4-yl)pentan-2-amine?
The InChIKey is USFUNXMDBFBGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NS/c1-2-16-11(3-6-12(13,14)15)9-10-4-7-17-8-5-10/h10-11,16H,2-9H2,1H3.
What are the key properties of N-ethyl-5,5,5-trifluoro-1-(thian-4-yl)pentan-2-amine?
N-ethyl-5,5,5-trifluoro-1-(thian-4-yl)pentan-2-amine has a molecular weight of 269.38 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5,5,5-trifluoro-1-(thian-4-yl)pentan-2-amine is sourced from PubChem (CID 105156512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).