N-methyl-5-(3,3,3-trifluoropropylsulfonyl)pentan-1-amine

C9H18F3NO2S — CID 86696867

IUPACN-methyl-5-(3,3,3-trifluoropropylsulfonyl)pentan-1-amine
SMILESCNCCCCCS(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C9H18F3NO2S/c1-13-6-3-2-4-7-16(14,15)8-5-9(10,11)12/h13H,2-8H2,1H3
InChIKeyJXLCAPVPDIBBGJ-UHFFFAOYSA-N
MW261.31 g/mol
LogP1.74
Rot. Bonds8

About N-methyl-5-(3,3,3-trifluoropropylsulfonyl)pentan-1-amine

N-methyl-5-(3,3,3-trifluoropropylsulfonyl)pentan-1-amine (PubChem CID 86696867) has the molecular formula C9H18F3NO2S and a molecular weight of 261.31 g/mol. Its IUPAC name is N-methyl-5-(3,3,3-trifluoropropylsulfonyl)pentan-1-amine.

Molecular Properties

Compound NameN-methyl-5-(3,3,3-trifluoropropylsulfonyl)pentan-1-amine
PubChem CID86696867
Molecular FormulaC9H18F3NO2S
Molecular Weight261.31 g/mol
Exact Mass261.10
IUPAC NameN-methyl-5-(3,3,3-trifluoropropylsulfonyl)pentan-1-amine
SMILESCNCCCCCS(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C9H18F3NO2S/c1-13-6-3-2-4-7-16(14,15)8-5-9(10,11)12/h13H,2-8H2,1H3
InChIKeyJXLCAPVPDIBBGJ-UHFFFAOYSA-N
XLogP1.74
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-7-(3,3,3-trifluoropropylsulfonyl)heptan-2-ol
CID 160780783
4-butylsulfonyl-N-methylbutan-1-amine
CID 106512531
1,1,1-trifluoro-4-(4,4,4-trifluorobutylsulfonyl)butane
CID 87090137
N-methyl-N'-(4,4,4-trifluorobutyl)butane-1,4-diamine
CID 115520274
3-(3-methoxypropylsulfonyl)-N-methylpropan-1-amine
CID 64675855
3-(2-chloroethylsulfonyl)-N-methylpropan-1-amine
CID 19078105
3-(3,3,3-trifluoropropylsulfonyl)propyl acetate
CID 174660202
2-(methylamino)-N-(3,3,3-trifluoropropyl)ethanesulfonamide
CID 63227903
5-(3-chloropropylsulfonyl)-1,1,1-trifluoropentane
CID 88547155
7,7,7-trifluoroheptane-1-sulfonic acid
CID 134206344
2-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutylamino]ethanol
CID 86696852
N-methylmethanamine;1,1,12,12,12-pentafluorododecane-1-sulfonic acid
CID 171929245

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-(3,3,3-trifluoropropylsulfonyl)pentan-1-amine?
The IUPAC name of N-methyl-5-(3,3,3-trifluoropropylsulfonyl)pentan-1-amine (CID 86696867) is N-methyl-5-(3,3,3-trifluoropropylsulfonyl)pentan-1-amine.
What is the SMILES notation for N-methyl-5-(3,3,3-trifluoropropylsulfonyl)pentan-1-amine?
The canonical SMILES for N-methyl-5-(3,3,3-trifluoropropylsulfonyl)pentan-1-amine is CNCCCCCS(=O)(=O)CCC(F)(F)F.
What is the InChIKey of N-methyl-5-(3,3,3-trifluoropropylsulfonyl)pentan-1-amine?
The InChIKey is JXLCAPVPDIBBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NO2S/c1-13-6-3-2-4-7-16(14,15)8-5-9(10,11)12/h13H,2-8H2,1H3.
What are the key properties of N-methyl-5-(3,3,3-trifluoropropylsulfonyl)pentan-1-amine?
N-methyl-5-(3,3,3-trifluoropropylsulfonyl)pentan-1-amine has a molecular weight of 261.31 g/mol, XLogP of 1.74, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-(3,3,3-trifluoropropylsulfonyl)pentan-1-amine is sourced from PubChem (CID 86696867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).