2,3,5,6-tetrafluoro-N-(thian-4-ylmethyl)benzamide

C13H13F4NOS — CID 75376476

IUPAC2,3,5,6-tetrafluoro-N-(thian-4-ylmethyl)benzamide
SMILESO=C(NCC1CCSCC1)c1c(F)c(F)cc(F)c1F
InChIInChI=1S/C13H13F4NOS/c14-8-5-9(15)12(17)10(11(8)16)13(19)18-6-7-1-3-20-4-2-7/h5,7H,1-4,6H2,(H,18,19)
InChIKeyQALHTAQJLDZRIX-UHFFFAOYSA-N
MW307.31 g/mol
LogP3.12
Rot. Bonds3

About 2,3,5,6-tetrafluoro-N-(thian-4-ylmethyl)benzamide

2,3,5,6-tetrafluoro-N-(thian-4-ylmethyl)benzamide (PubChem CID 75376476) has the molecular formula C13H13F4NOS and a molecular weight of 307.31 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-N-(thian-4-ylmethyl)benzamide.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-N-(thian-4-ylmethyl)benzamide
PubChem CID75376476
Molecular FormulaC13H13F4NOS
Molecular Weight307.31 g/mol
Exact Mass307.07
IUPAC Name2,3,5,6-tetrafluoro-N-(thian-4-ylmethyl)benzamide
SMILESO=C(NCC1CCSCC1)c1c(F)c(F)cc(F)c1F
InChIInChI=1S/C13H13F4NOS/c14-8-5-9(15)12(17)10(11(8)16)13(19)18-6-7-1-3-20-4-2-7/h5,7H,1-4,6H2,(H,18,19)
InChIKeyQALHTAQJLDZRIX-UHFFFAOYSA-N
XLogP3.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-2-methyl-N-(thian-4-ylmethyl)benzamide
CID 115745605
3-fluoro-N-(thian-4-ylmethyl)pyridine-4-carboxamide
CID 115646155
5-iodo-N-(thian-4-ylmethyl)thiophene-3-carboxamide
CID 115625132
N-[(1S)-1-cyclopropyl-2-methoxyethyl]-2,3,5,6-tetrafluorobenzamide
CID 97062740
3-bromo-N-(thian-4-ylmethyl)benzamide
CID 115625137
N-[(4-ethylcyclohexyl)methyl]-3,4,5-trifluorobenzamide
CID 63482414
3,4,5-trifluoro-N-(oxan-4-ylmethyl)benzamide
CID 63235633
2-fluoro-5-sulfanyl-N-(thiolan-3-ylmethyl)benzamide
CID 107298606
6-bromo-N-(thian-4-ylmethyl)naphthalene-2-carboxamide
CID 115749078
5-bromo-2-hydroxy-N-(thian-4-ylmethyl)benzamide
CID 113235380
2-bromo-N-(thian-4-ylmethyl)benzamide
CID 115625164
4-(aminomethyl)-N-(thian-4-ylmethyl)benzamide
CID 113264057

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-N-(thian-4-ylmethyl)benzamide?
The IUPAC name of 2,3,5,6-tetrafluoro-N-(thian-4-ylmethyl)benzamide (CID 75376476) is 2,3,5,6-tetrafluoro-N-(thian-4-ylmethyl)benzamide.
What is the SMILES notation for 2,3,5,6-tetrafluoro-N-(thian-4-ylmethyl)benzamide?
The canonical SMILES for 2,3,5,6-tetrafluoro-N-(thian-4-ylmethyl)benzamide is O=C(NCC1CCSCC1)c1c(F)c(F)cc(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-N-(thian-4-ylmethyl)benzamide?
The InChIKey is QALHTAQJLDZRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4NOS/c14-8-5-9(15)12(17)10(11(8)16)13(19)18-6-7-1-3-20-4-2-7/h5,7H,1-4,6H2,(H,18,19).
What are the key properties of 2,3,5,6-tetrafluoro-N-(thian-4-ylmethyl)benzamide?
2,3,5,6-tetrafluoro-N-(thian-4-ylmethyl)benzamide has a molecular weight of 307.31 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-N-(thian-4-ylmethyl)benzamide is sourced from PubChem (CID 75376476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).