N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-2,2,2-trifluoroacetamide

C16H22F3NOS — CID 91338575

IUPACN-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-2,2,2-trifluoroacetamide
SMILESO=C(Nc1cc2c(s1)CCCCCCCCCC2)C(F)(F)F
InChIInChI=1S/C16H22F3NOS/c17-16(18,19)15(21)20-14-11-12-9-7-5-3-1-2-4-6-8-10-13(12)22-14/h11H,1-10H2,(H,20,21)
InChIKeyQPAZAWXDYJXRGT-UHFFFAOYSA-N
MW333.42 g/mol
LogP5.47
Rot. Bonds1

About N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-2,2,2-trifluoroacetamide

N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-2,2,2-trifluoroacetamide (PubChem CID 91338575) has the molecular formula C16H22F3NOS and a molecular weight of 333.42 g/mol. Its IUPAC name is N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-2,2,2-trifluoroacetamide
PubChem CID91338575
Molecular FormulaC16H22F3NOS
Molecular Weight333.42 g/mol
Exact Mass333.14
IUPAC NameN-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-2,2,2-trifluoroacetamide
SMILESO=C(Nc1cc2c(s1)CCCCCCCCCC2)C(F)(F)F
InChIInChI=1S/C16H22F3NOS/c17-16(18,19)15(21)20-14-11-12-9-7-5-3-1-2-4-6-8-10-13(12)22-14/h11H,1-10H2,(H,20,21)
InChIKeyQPAZAWXDYJXRGT-UHFFFAOYSA-N
XLogP5.47
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.42
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-2,2,2-trifluoroacetamide (CID 91338575) is N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-2,2,2-trifluoroacetamide is O=C(Nc1cc2c(s1)CCCCCCCCCC2)C(F)(F)F.
What is the InChIKey of N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-2,2,2-trifluoroacetamide?
The InChIKey is QPAZAWXDYJXRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NOS/c17-16(18,19)15(21)20-14-11-12-9-7-5-3-1-2-4-6-8-10-13(12)22-14/h11H,1-10H2,(H,20,21).
What are the key properties of N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-2,2,2-trifluoroacetamide?
N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-2,2,2-trifluoroacetamide has a molecular weight of 333.42 g/mol, XLogP of 5.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 91338575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).