4,4,4-trifluoro-N-methyl-1-(thian-2-yl)butan-1-amine

C10H18F3NS — CID 80627913

IUPAC4,4,4-trifluoro-N-methyl-1-(thian-2-yl)butan-1-amine
SMILESCNC(CCC(F)(F)F)C1CCCCS1
InChIInChI=1S/C10H18F3NS/c1-14-8(5-6-10(11,12)13)9-4-2-3-7-15-9/h8-9,14H,2-7H2,1H3
InChIKeyQGHKUCBXZWPBLC-UHFFFAOYSA-N
MW241.32 g/mol
LogP3.20
Rot. Bonds4

About 4,4,4-trifluoro-N-methyl-1-(thian-2-yl)butan-1-amine

4,4,4-trifluoro-N-methyl-1-(thian-2-yl)butan-1-amine (PubChem CID 80627913) has the molecular formula C10H18F3NS and a molecular weight of 241.32 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-methyl-1-(thian-2-yl)butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-N-methyl-1-(thian-2-yl)butan-1-amine
PubChem CID80627913
Molecular FormulaC10H18F3NS
Molecular Weight241.32 g/mol
Exact Mass241.11
IUPAC Name4,4,4-trifluoro-N-methyl-1-(thian-2-yl)butan-1-amine
SMILESCNC(CCC(F)(F)F)C1CCCCS1
InChIInChI=1S/C10H18F3NS/c1-14-8(5-6-10(11,12)13)9-4-2-3-7-15-9/h8-9,14H,2-7H2,1H3
InChIKeyQGHKUCBXZWPBLC-UHFFFAOYSA-N
XLogP3.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(7R,9R)-9-nonyl-7-(trifluoromethyl)-1,4-dithia-8-azaspiro[4.5]decane
CID 16080242
N-methyl-9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonan-1-amine;hydrochloride
CID 87719546
N-methyl-9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonan-1-amine
CID 87719547
7,7,8,8,8-pentafluoro-N-methyl-4-[7,7,8,8,8-pentafluoro-1-(methylamino)octan-4-yl]sulfanyloctan-1-amine
CID 88226836
N-(2-fluoroethyl)-5-[methyl(methylidene)-lambda4-sulfanyl]octan-2-amine
CID 123423742
3-(4,4-difluorocyclohexyl)sulfanyl-N-methylbutan-1-amine
CID 141321218
N-(3,3,3-trifluoropropyl)thian-3-amine
CID 63226422
N-ethyl-1-ethylsulfanyl-5,5,5-trifluoropentan-2-amine
CID 65127530
1-ethylsulfanyl-5,5,5-trifluoro-N-methylpentan-2-amine
CID 65127830
1-ethylsulfanyl-5,5,5-trifluoro-N-propylpentan-2-amine
CID 65128350
N-ethyl-5,5,5-trifluoro-1-propylsulfanylpentan-2-amine
CID 65128747
5,5,5-trifluoro-N-propyl-1-propylsulfanylpentan-2-amine
CID 65128872

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-methyl-1-(thian-2-yl)butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-N-methyl-1-(thian-2-yl)butan-1-amine (CID 80627913) is 4,4,4-trifluoro-N-methyl-1-(thian-2-yl)butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-N-methyl-1-(thian-2-yl)butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-N-methyl-1-(thian-2-yl)butan-1-amine is CNC(CCC(F)(F)F)C1CCCCS1.
What is the InChIKey of 4,4,4-trifluoro-N-methyl-1-(thian-2-yl)butan-1-amine?
The InChIKey is QGHKUCBXZWPBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NS/c1-14-8(5-6-10(11,12)13)9-4-2-3-7-15-9/h8-9,14H,2-7H2,1H3.
What are the key properties of 4,4,4-trifluoro-N-methyl-1-(thian-2-yl)butan-1-amine?
4,4,4-trifluoro-N-methyl-1-(thian-2-yl)butan-1-amine has a molecular weight of 241.32 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-methyl-1-(thian-2-yl)butan-1-amine is sourced from PubChem (CID 80627913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).