N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanamide

C17H12F12N2OS — CID 3618773

IUPACN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanamide
SMILESN#Cc1c(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)sc2c1CCCCC2
InChIInChI=1S/C17H12F12N2OS/c18-11(19)13(20,21)15(24,25)17(28,29)16(26,27)14(22,23)12(32)31-10-8(6-30)7-4-2-1-3-5-9(7)33-10/h11H,1-5H2,(H,31,32)
InChIKeyDHSJKIXXHSFMLO-UHFFFAOYSA-N
MW520.34 g/mol
LogP6.27
Rot. Bonds7

About N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanamide

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanamide (PubChem CID 3618773) has the molecular formula C17H12F12N2OS and a molecular weight of 520.34 g/mol. Its IUPAC name is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanamide.

Molecular Properties

Compound NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanamide
PubChem CID3618773
Molecular FormulaC17H12F12N2OS
Molecular Weight520.34 g/mol
Exact Mass520.05
IUPAC NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanamide
SMILESN#Cc1c(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)sc2c1CCCCC2
InChIInChI=1S/C17H12F12N2OS/c18-11(19)13(20,21)15(24,25)17(28,29)16(26,27)14(22,23)12(32)31-10-8(6-30)7-4-2-1-3-5-9(7)33-10/h11H,1-5H2,(H,31,32)
InChIKeyDHSJKIXXHSFMLO-UHFFFAOYSA-N
XLogP6.27
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.34
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanamide with MolForge

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Related Compounds

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methoxy-2-methylpropanamide
CID 103029098
2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 5091755
2-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3533611
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-fluorobenzamide
CID 674789
1-N,4-N-bis(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexane-1,4-dicarboxamide
CID 2375460
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclopropanecarboxamide
CID 679001
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,2,3,3,4,4,5,5,5-nonafluoropentanamide
CID 4167781
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2,3,3,4,4,5,5,5-nonafluoropentanamide
CID 40738580
propan-2-yl 4-cyano-5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoylamino)-3-methylthiophene-2-carboxylate
CID 4220873
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)cyclobutanecarboxamide
CID 17172917
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexanecarboxamide
CID 847352

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanamide?
The IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanamide (CID 3618773) is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanamide.
What is the SMILES notation for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanamide?
The canonical SMILES for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanamide is N#Cc1c(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)sc2c1CCCCC2.
What is the InChIKey of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanamide?
The InChIKey is DHSJKIXXHSFMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F12N2OS/c18-11(19)13(20,21)15(24,25)17(28,29)16(26,27)14(22,23)12(32)31-10-8(6-30)7-4-2-1-3-5-9(7)33-10/h11H,1-5H2,(H,31,32).
What are the key properties of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanamide?
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanamide has a molecular weight of 520.34 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanamide is sourced from PubChem (CID 3618773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).