2-methyl-5-methylsulfonyl-N-(2,2,2-trifluoroethyl)pentan-1-amine

C9H18F3NO2S — CID 114899408

IUPAC2-methyl-5-methylsulfonyl-N-(2,2,2-trifluoroethyl)pentan-1-amine
SMILESCC(CCCS(C)(=O)=O)CNCC(F)(F)F
InChIInChI=1S/C9H18F3NO2S/c1-8(4-3-5-16(2,14)15)6-13-7-9(10,11)12/h8,13H,3-7H2,1-2H3
InChIKeyJSULGJDPESSDBQ-UHFFFAOYSA-N
MW261.31 g/mol
LogP1.60
Rot. Bonds7

About 2-methyl-5-methylsulfonyl-N-(2,2,2-trifluoroethyl)pentan-1-amine

2-methyl-5-methylsulfonyl-N-(2,2,2-trifluoroethyl)pentan-1-amine (PubChem CID 114899408) has the molecular formula C9H18F3NO2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 2-methyl-5-methylsulfonyl-N-(2,2,2-trifluoroethyl)pentan-1-amine.

Molecular Properties

Compound Name2-methyl-5-methylsulfonyl-N-(2,2,2-trifluoroethyl)pentan-1-amine
PubChem CID114899408
Molecular FormulaC9H18F3NO2S
Molecular Weight261.31 g/mol
Exact Mass261.10
IUPAC Name2-methyl-5-methylsulfonyl-N-(2,2,2-trifluoroethyl)pentan-1-amine
SMILESCC(CCCS(C)(=O)=O)CNCC(F)(F)F
InChIInChI=1S/C9H18F3NO2S/c1-8(4-3-5-16(2,14)15)6-13-7-9(10,11)12/h8,13H,3-7H2,1-2H3
InChIKeyJSULGJDPESSDBQ-UHFFFAOYSA-N
XLogP1.60
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 86696847
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CID 122237253
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CID 86696867
CID 86696867
CID 89615841
CID 89615841
CID 89615925
CID 89615925
CID 142295187
CID 142295187
CID 156508692
CID 156508692
CID 157475885
CID 157475885
CID 160563827
CID 160563827
CID 54972338
CID 54972338
CID 55009553
CID 55009553
CID 55009743
CID 55009743

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-methylsulfonyl-N-(2,2,2-trifluoroethyl)pentan-1-amine?
The IUPAC name of 2-methyl-5-methylsulfonyl-N-(2,2,2-trifluoroethyl)pentan-1-amine (CID 114899408) is 2-methyl-5-methylsulfonyl-N-(2,2,2-trifluoroethyl)pentan-1-amine.
What is the SMILES notation for 2-methyl-5-methylsulfonyl-N-(2,2,2-trifluoroethyl)pentan-1-amine?
The canonical SMILES for 2-methyl-5-methylsulfonyl-N-(2,2,2-trifluoroethyl)pentan-1-amine is CC(CCCS(C)(=O)=O)CNCC(F)(F)F.
What is the InChIKey of 2-methyl-5-methylsulfonyl-N-(2,2,2-trifluoroethyl)pentan-1-amine?
The InChIKey is JSULGJDPESSDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NO2S/c1-8(4-3-5-16(2,14)15)6-13-7-9(10,11)12/h8,13H,3-7H2,1-2H3.
What are the key properties of 2-methyl-5-methylsulfonyl-N-(2,2,2-trifluoroethyl)pentan-1-amine?
2-methyl-5-methylsulfonyl-N-(2,2,2-trifluoroethyl)pentan-1-amine has a molecular weight of 261.31 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-methylsulfonyl-N-(2,2,2-trifluoroethyl)pentan-1-amine is sourced from PubChem (CID 114899408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).