N-[3-(3,3,3-trifluoropropylsulfonyl)propyl]butan-2-amine

C10H20F3NO2S — CID 151107941

IUPACN-[3-(3,3,3-trifluoropropylsulfonyl)propyl]butan-2-amine
SMILESCCC(C)NCCCS(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C10H20F3NO2S/c1-3-9(2)14-6-4-7-17(15,16)8-5-10(11,12)13/h9,14H,3-8H2,1-2H3
InChIKeyMPMSZUSSKHKCLT-UHFFFAOYSA-N
MW275.34 g/mol
LogP2.13
Rot. Bonds8

About N-[3-(3,3,3-trifluoropropylsulfonyl)propyl]butan-2-amine

N-[3-(3,3,3-trifluoropropylsulfonyl)propyl]butan-2-amine (PubChem CID 151107941) has the molecular formula C10H20F3NO2S and a molecular weight of 275.34 g/mol. Its IUPAC name is N-[3-(3,3,3-trifluoropropylsulfonyl)propyl]butan-2-amine.

Molecular Properties

Compound NameN-[3-(3,3,3-trifluoropropylsulfonyl)propyl]butan-2-amine
PubChem CID151107941
Molecular FormulaC10H20F3NO2S
Molecular Weight275.34 g/mol
Exact Mass275.12
IUPAC NameN-[3-(3,3,3-trifluoropropylsulfonyl)propyl]butan-2-amine
SMILESCCC(C)NCCCS(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C10H20F3NO2S/c1-3-9(2)14-6-4-7-17(15,16)8-5-10(11,12)13/h9,14H,3-8H2,1-2H3
InChIKeyMPMSZUSSKHKCLT-UHFFFAOYSA-N
XLogP2.13
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 52.13
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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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,3,3-trifluoropropylsulfonyl)propyl]butan-2-amine?
The IUPAC name of N-[3-(3,3,3-trifluoropropylsulfonyl)propyl]butan-2-amine (CID 151107941) is N-[3-(3,3,3-trifluoropropylsulfonyl)propyl]butan-2-amine.
What is the SMILES notation for N-[3-(3,3,3-trifluoropropylsulfonyl)propyl]butan-2-amine?
The canonical SMILES for N-[3-(3,3,3-trifluoropropylsulfonyl)propyl]butan-2-amine is CCC(C)NCCCS(=O)(=O)CCC(F)(F)F.
What is the InChIKey of N-[3-(3,3,3-trifluoropropylsulfonyl)propyl]butan-2-amine?
The InChIKey is MPMSZUSSKHKCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20F3NO2S/c1-3-9(2)14-6-4-7-17(15,16)8-5-10(11,12)13/h9,14H,3-8H2,1-2H3.
What are the key properties of N-[3-(3,3,3-trifluoropropylsulfonyl)propyl]butan-2-amine?
N-[3-(3,3,3-trifluoropropylsulfonyl)propyl]butan-2-amine has a molecular weight of 275.34 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,3,3-trifluoropropylsulfonyl)propyl]butan-2-amine is sourced from PubChem (CID 151107941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).