N-methyl-4-[3-(2,2,2-trifluoroethoxy)propyl]thiolan-3-amine

C10H18F3NOS — CID 83196931

IUPACN-methyl-4-[3-(2,2,2-trifluoroethoxy)propyl]thiolan-3-amine
SMILESCNC1CSCC1CCCOCC(F)(F)F
InChIInChI=1S/C10H18F3NOS/c1-14-9-6-16-5-8(9)3-2-4-15-7-10(11,12)13/h8-9,14H,2-7H2,1H3
InChIKeyVKERCSCMLOEMSK-UHFFFAOYSA-N
MW257.32 g/mol
LogP2.30
Rot. Bonds6

About N-methyl-4-[3-(2,2,2-trifluoroethoxy)propyl]thiolan-3-amine

N-methyl-4-[3-(2,2,2-trifluoroethoxy)propyl]thiolan-3-amine (PubChem CID 83196931) has the molecular formula C10H18F3NOS and a molecular weight of 257.32 g/mol. Its IUPAC name is N-methyl-4-[3-(2,2,2-trifluoroethoxy)propyl]thiolan-3-amine.

Molecular Properties

Compound NameN-methyl-4-[3-(2,2,2-trifluoroethoxy)propyl]thiolan-3-amine
PubChem CID83196931
Molecular FormulaC10H18F3NOS
Molecular Weight257.32 g/mol
Exact Mass257.11
IUPAC NameN-methyl-4-[3-(2,2,2-trifluoroethoxy)propyl]thiolan-3-amine
SMILESCNC1CSCC1CCCOCC(F)(F)F
InChIInChI=1S/C10H18F3NOS/c1-14-9-6-16-5-8(9)3-2-4-15-7-10(11,12)13/h8-9,14H,2-7H2,1H3
InChIKeyVKERCSCMLOEMSK-UHFFFAOYSA-N
XLogP2.30
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 52.30
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-methyl-4-[3-(2,2,2-trifluoroethoxy)propyl]thiolan-3-amine?
The IUPAC name of N-methyl-4-[3-(2,2,2-trifluoroethoxy)propyl]thiolan-3-amine (CID 83196931) is N-methyl-4-[3-(2,2,2-trifluoroethoxy)propyl]thiolan-3-amine.
What is the SMILES notation for N-methyl-4-[3-(2,2,2-trifluoroethoxy)propyl]thiolan-3-amine?
The canonical SMILES for N-methyl-4-[3-(2,2,2-trifluoroethoxy)propyl]thiolan-3-amine is CNC1CSCC1CCCOCC(F)(F)F.
What is the InChIKey of N-methyl-4-[3-(2,2,2-trifluoroethoxy)propyl]thiolan-3-amine?
The InChIKey is VKERCSCMLOEMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NOS/c1-14-9-6-16-5-8(9)3-2-4-15-7-10(11,12)13/h8-9,14H,2-7H2,1H3.
What are the key properties of N-methyl-4-[3-(2,2,2-trifluoroethoxy)propyl]thiolan-3-amine?
N-methyl-4-[3-(2,2,2-trifluoroethoxy)propyl]thiolan-3-amine has a molecular weight of 257.32 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[3-(2,2,2-trifluoroethoxy)propyl]thiolan-3-amine is sourced from PubChem (CID 83196931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).