7,7,7-trifluoro-2-methyl-2-methylsulfonylheptan-3-amine

C9H18F3NO2S — CID 105024071

IUPAC7,7,7-trifluoro-2-methyl-2-methylsulfonylheptan-3-amine
SMILESCC(C)(C(N)CCCC(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C9H18F3NO2S/c1-8(2,16(3,14)15)7(13)5-4-6-9(10,11)12/h7H,4-6,13H2,1-3H3
InChIKeyXJKXXFCLRYPSFD-UHFFFAOYSA-N
MW261.31 g/mol
LogP1.87
Rot. Bonds5

About 7,7,7-trifluoro-2-methyl-2-methylsulfonylheptan-3-amine

7,7,7-trifluoro-2-methyl-2-methylsulfonylheptan-3-amine (PubChem CID 105024071) has the molecular formula C9H18F3NO2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 7,7,7-trifluoro-2-methyl-2-methylsulfonylheptan-3-amine.

Molecular Properties

Compound Name7,7,7-trifluoro-2-methyl-2-methylsulfonylheptan-3-amine
PubChem CID105024071
Molecular FormulaC9H18F3NO2S
Molecular Weight261.31 g/mol
Exact Mass261.10
IUPAC Name7,7,7-trifluoro-2-methyl-2-methylsulfonylheptan-3-amine
SMILESCC(C)(C(N)CCCC(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C9H18F3NO2S/c1-8(2,16(3,14)15)7(13)5-4-6-9(10,11)12/h7H,4-6,13H2,1-3H3
InChIKeyXJKXXFCLRYPSFD-UHFFFAOYSA-N
XLogP1.87
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7,7,7-trifluoro-2-methyl-2-methylsulfonylheptan-3-amine?
The IUPAC name of 7,7,7-trifluoro-2-methyl-2-methylsulfonylheptan-3-amine (CID 105024071) is 7,7,7-trifluoro-2-methyl-2-methylsulfonylheptan-3-amine.
What is the SMILES notation for 7,7,7-trifluoro-2-methyl-2-methylsulfonylheptan-3-amine?
The canonical SMILES for 7,7,7-trifluoro-2-methyl-2-methylsulfonylheptan-3-amine is CC(C)(C(N)CCCC(F)(F)F)S(C)(=O)=O.
What is the InChIKey of 7,7,7-trifluoro-2-methyl-2-methylsulfonylheptan-3-amine?
The InChIKey is XJKXXFCLRYPSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NO2S/c1-8(2,16(3,14)15)7(13)5-4-6-9(10,11)12/h7H,4-6,13H2,1-3H3.
What are the key properties of 7,7,7-trifluoro-2-methyl-2-methylsulfonylheptan-3-amine?
7,7,7-trifluoro-2-methyl-2-methylsulfonylheptan-3-amine has a molecular weight of 261.31 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,7-trifluoro-2-methyl-2-methylsulfonylheptan-3-amine is sourced from PubChem (CID 105024071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).