2-methyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]thian-3-amine

C14H18F3NOS — CID 79957920

IUPAC2-methyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]thian-3-amine
SMILESCC1SCCCC1Nc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C14H18F3NOS/c1-10-13(3-2-8-20-10)18-11-4-6-12(7-5-11)19-9-14(15,16)17/h4-7,10,13,18H,2-3,8-9H2,1H3
InChIKeyBQTIFCZCCCQPQQ-UHFFFAOYSA-N
MW305.37 g/mol
LogP4.32
Rot. Bonds4

About 2-methyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]thian-3-amine

2-methyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]thian-3-amine (PubChem CID 79957920) has the molecular formula C14H18F3NOS and a molecular weight of 305.37 g/mol. Its IUPAC name is 2-methyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]thian-3-amine.

Molecular Properties

Compound Name2-methyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]thian-3-amine
PubChem CID79957920
Molecular FormulaC14H18F3NOS
Molecular Weight305.37 g/mol
Exact Mass305.11
IUPAC Name2-methyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]thian-3-amine
SMILESCC1SCCCC1Nc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C14H18F3NOS/c1-10-13(3-2-8-20-10)18-11-4-6-12(7-5-11)19-9-14(15,16)17/h4-7,10,13,18H,2-3,8-9H2,1H3
InChIKeyBQTIFCZCCCQPQQ-UHFFFAOYSA-N
XLogP4.32
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]thian-3-amine?
The IUPAC name of 2-methyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]thian-3-amine (CID 79957920) is 2-methyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]thian-3-amine.
What is the SMILES notation for 2-methyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]thian-3-amine?
The canonical SMILES for 2-methyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]thian-3-amine is CC1SCCCC1Nc1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of 2-methyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]thian-3-amine?
The InChIKey is BQTIFCZCCCQPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NOS/c1-10-13(3-2-8-20-10)18-11-4-6-12(7-5-11)19-9-14(15,16)17/h4-7,10,13,18H,2-3,8-9H2,1H3.
What are the key properties of 2-methyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]thian-3-amine?
2-methyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]thian-3-amine has a molecular weight of 305.37 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]thian-3-amine is sourced from PubChem (CID 79957920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).