3-fluoro-5-methylsulfonyl-2-propan-2-ylpentan-1-amine

C9H20FNO2S — CID 107443820

IUPAC3-fluoro-5-methylsulfonyl-2-propan-2-ylpentan-1-amine
SMILESCC(C)C(CN)C(F)CCS(C)(=O)=O
InChIInChI=1S/C9H20FNO2S/c1-7(2)8(6-11)9(10)4-5-14(3,12)13/h7-9H,4-6,11H2,1-3H3
InChIKeyMGXCMIWEWNBHNC-UHFFFAOYSA-N
MW225.33 g/mol
LogP0.99
Rot. Bonds6

About 3-fluoro-5-methylsulfonyl-2-propan-2-ylpentan-1-amine

3-fluoro-5-methylsulfonyl-2-propan-2-ylpentan-1-amine (PubChem CID 107443820) has the molecular formula C9H20FNO2S and a molecular weight of 225.33 g/mol. Its IUPAC name is 3-fluoro-5-methylsulfonyl-2-propan-2-ylpentan-1-amine.

Molecular Properties

Compound Name3-fluoro-5-methylsulfonyl-2-propan-2-ylpentan-1-amine
PubChem CID107443820
Molecular FormulaC9H20FNO2S
Molecular Weight225.33 g/mol
Exact Mass225.12
IUPAC Name3-fluoro-5-methylsulfonyl-2-propan-2-ylpentan-1-amine
SMILESCC(C)C(CN)C(F)CCS(C)(=O)=O
InChIInChI=1S/C9H20FNO2S/c1-7(2)8(6-11)9(10)4-5-14(3,12)13/h7-9H,4-6,11H2,1-3H3
InChIKeyMGXCMIWEWNBHNC-UHFFFAOYSA-N
XLogP0.99
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-methylsulfonyl-2-propan-2-ylpentan-1-amine?
The IUPAC name of 3-fluoro-5-methylsulfonyl-2-propan-2-ylpentan-1-amine (CID 107443820) is 3-fluoro-5-methylsulfonyl-2-propan-2-ylpentan-1-amine.
What is the SMILES notation for 3-fluoro-5-methylsulfonyl-2-propan-2-ylpentan-1-amine?
The canonical SMILES for 3-fluoro-5-methylsulfonyl-2-propan-2-ylpentan-1-amine is CC(C)C(CN)C(F)CCS(C)(=O)=O.
What is the InChIKey of 3-fluoro-5-methylsulfonyl-2-propan-2-ylpentan-1-amine?
The InChIKey is MGXCMIWEWNBHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20FNO2S/c1-7(2)8(6-11)9(10)4-5-14(3,12)13/h7-9H,4-6,11H2,1-3H3.
What are the key properties of 3-fluoro-5-methylsulfonyl-2-propan-2-ylpentan-1-amine?
3-fluoro-5-methylsulfonyl-2-propan-2-ylpentan-1-amine has a molecular weight of 225.33 g/mol, XLogP of 0.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-methylsulfonyl-2-propan-2-ylpentan-1-amine is sourced from PubChem (CID 107443820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).