N-[thiolan-2-yl-(2,3,4-trifluorophenyl)methyl]ethanamine

C13H16F3NS — CID 80622741

IUPACN-[thiolan-2-yl-(2,3,4-trifluorophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(F)c(F)c1F)C1CCCS1
InChIInChI=1S/C13H16F3NS/c1-2-17-13(10-4-3-7-18-10)8-5-6-9(14)12(16)11(8)15/h5-6,10,13,17H,2-4,7H2,1H3
InChIKeyUSSGFZLDHBBCDL-UHFFFAOYSA-N
MW275.34 g/mol
LogP3.65
Rot. Bonds4

About N-[thiolan-2-yl-(2,3,4-trifluorophenyl)methyl]ethanamine

N-[thiolan-2-yl-(2,3,4-trifluorophenyl)methyl]ethanamine (PubChem CID 80622741) has the molecular formula C13H16F3NS and a molecular weight of 275.34 g/mol. Its IUPAC name is N-[thiolan-2-yl-(2,3,4-trifluorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[thiolan-2-yl-(2,3,4-trifluorophenyl)methyl]ethanamine
PubChem CID80622741
Molecular FormulaC13H16F3NS
Molecular Weight275.34 g/mol
Exact Mass275.10
IUPAC NameN-[thiolan-2-yl-(2,3,4-trifluorophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(F)c(F)c1F)C1CCCS1
InChIInChI=1S/C13H16F3NS/c1-2-17-13(10-4-3-7-18-10)8-5-6-9(14)12(16)11(8)15/h5-6,10,13,17H,2-4,7H2,1H3
InChIKeyUSSGFZLDHBBCDL-UHFFFAOYSA-N
XLogP3.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[(2,5-difluorophenyl)-(thian-2-yl)methyl]ethanamine
CID 80626288
N-[(4-fluoro-3-methylphenyl)-(thiolan-2-yl)methyl]ethanamine
CID 80622510
N-[(2,4-dimethylphenyl)-(thiolan-2-yl)methyl]ethanamine
CID 80622039
N-[(3-fluoro-4-pyridinyl)-(thian-2-yl)methyl]ethanamine
CID 113447287
N-[(2-methylphenyl)-(thiolan-2-yl)methyl]ethanamine
CID 80622267
N-[(2,3-difluorophenyl)-(thian-2-yl)methyl]propan-1-amine
CID 80626413
N-[(2-chlorophenyl)-(thiolan-2-yl)methyl]ethanamine
CID 80627512
N-[(4-methylcyclohexyl)-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 63415395
N-[(2,4-difluorophenyl)-(thiolan-2-yl)methyl]propan-1-amine
CID 80627749
N-[(4-methyl-3-pyridinyl)-(thiolan-2-yl)methyl]ethanamine
CID 80627741
N-[(2-ethoxyphenyl)-(thiolan-2-yl)methyl]ethanamine
CID 80621805
N-[(2,2-dimethylcyclohexyl)-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 107188716

Frequently Asked Questions

What is the IUPAC name of N-[thiolan-2-yl-(2,3,4-trifluorophenyl)methyl]ethanamine?
The IUPAC name of N-[thiolan-2-yl-(2,3,4-trifluorophenyl)methyl]ethanamine (CID 80622741) is N-[thiolan-2-yl-(2,3,4-trifluorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[thiolan-2-yl-(2,3,4-trifluorophenyl)methyl]ethanamine?
The canonical SMILES for N-[thiolan-2-yl-(2,3,4-trifluorophenyl)methyl]ethanamine is CCNC(c1ccc(F)c(F)c1F)C1CCCS1.
What is the InChIKey of N-[thiolan-2-yl-(2,3,4-trifluorophenyl)methyl]ethanamine?
The InChIKey is USSGFZLDHBBCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NS/c1-2-17-13(10-4-3-7-18-10)8-5-6-9(14)12(16)11(8)15/h5-6,10,13,17H,2-4,7H2,1H3.
What are the key properties of N-[thiolan-2-yl-(2,3,4-trifluorophenyl)methyl]ethanamine?
N-[thiolan-2-yl-(2,3,4-trifluorophenyl)methyl]ethanamine has a molecular weight of 275.34 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[thiolan-2-yl-(2,3,4-trifluorophenyl)methyl]ethanamine is sourced from PubChem (CID 80622741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).