thian-2-yl-(2,3,4-trifluorophenyl)methanamine

C12H14F3NS — CID 80626778

IUPACthian-2-yl-(2,3,4-trifluorophenyl)methanamine
SMILESNC(c1ccc(F)c(F)c1F)C1CCCCS1
InChIInChI=1S/C12H14F3NS/c13-8-5-4-7(10(14)11(8)15)12(16)9-3-1-2-6-17-9/h4-5,9,12H,1-3,6,16H2
InChIKeyRAQXXTLUHJFUGO-UHFFFAOYSA-N
MW261.31 g/mol
LogP3.39
Rot. Bonds2

About thian-2-yl-(2,3,4-trifluorophenyl)methanamine

thian-2-yl-(2,3,4-trifluorophenyl)methanamine (PubChem CID 80626778) has the molecular formula C12H14F3NS and a molecular weight of 261.31 g/mol. Its IUPAC name is thian-2-yl-(2,3,4-trifluorophenyl)methanamine.

Molecular Properties

Compound Namethian-2-yl-(2,3,4-trifluorophenyl)methanamine
PubChem CID80626778
Molecular FormulaC12H14F3NS
Molecular Weight261.31 g/mol
Exact Mass261.08
IUPAC Namethian-2-yl-(2,3,4-trifluorophenyl)methanamine
SMILESNC(c1ccc(F)c(F)c1F)C1CCCCS1
InChIInChI=1S/C12H14F3NS/c13-8-5-4-7(10(14)11(8)15)12(16)9-3-1-2-6-17-9/h4-5,9,12H,1-3,6,16H2
InChIKeyRAQXXTLUHJFUGO-UHFFFAOYSA-N
XLogP3.39
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 53.39
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

(2,5-difluorophenyl)-(thian-2-yl)methanamine
CID 80626352
(R)-cyclopentyl-(2,3,4-trifluorophenyl)methanamine;hydrochloride
CID 171205794
cycloheptyl-(2,3,4-trifluorophenyl)methanamine
CID 65399083
(3-bromo-2-fluorophenyl)-(thiolan-2-yl)methanamine
CID 106645947
(3-bromo-2,6-difluorophenyl)-(thiolan-2-yl)methanamine
CID 106942888
N-[thiolan-2-yl-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 80622741
(R)-oxan-4-yl-(2,3,4-trifluorophenyl)methanamine
CID 171248262
(4-methylcyclohexyl)-(2,3,4-trifluorophenyl)methanamine
CID 62965487
2,3-dihydro-1-benzothiophen-2-yl-(2,3,4-trifluorophenyl)methanamine
CID 105146408
(2-methylcyclopropyl)-(2,3,4-trifluorophenyl)methanamine
CID 65422564
2,3-dihydro-1H-inden-1-yl-(2,3,4-trifluorophenyl)methanamine
CID 65406294
thiolan-2-yl-[2-(trifluoromethyl)phenyl]methanamine
CID 80621510

Frequently Asked Questions

What is the IUPAC name of thian-2-yl-(2,3,4-trifluorophenyl)methanamine?
The IUPAC name of thian-2-yl-(2,3,4-trifluorophenyl)methanamine (CID 80626778) is thian-2-yl-(2,3,4-trifluorophenyl)methanamine.
What is the SMILES notation for thian-2-yl-(2,3,4-trifluorophenyl)methanamine?
The canonical SMILES for thian-2-yl-(2,3,4-trifluorophenyl)methanamine is NC(c1ccc(F)c(F)c1F)C1CCCCS1.
What is the InChIKey of thian-2-yl-(2,3,4-trifluorophenyl)methanamine?
The InChIKey is RAQXXTLUHJFUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NS/c13-8-5-4-7(10(14)11(8)15)12(16)9-3-1-2-6-17-9/h4-5,9,12H,1-3,6,16H2.
What are the key properties of thian-2-yl-(2,3,4-trifluorophenyl)methanamine?
thian-2-yl-(2,3,4-trifluorophenyl)methanamine has a molecular weight of 261.31 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for thian-2-yl-(2,3,4-trifluorophenyl)methanamine is sourced from PubChem (CID 80626778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).