3-(2,5-difluorophenyl)sulfanyl-2,2-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methyl]propanamide

C18H14F7NOS — CID 134106707

IUPAC3-(2,5-difluorophenyl)sulfanyl-2,2-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methyl]propanamide
SMILESCC(C)(CSc1cc(F)ccc1F)C(=O)NCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H14F7NOS/c1-18(2,7-28-11-5-8(19)3-4-10(11)20)17(27)26-6-9-12(21)14(23)16(25)15(24)13(9)22/h3-5H,6-7H2,1-2H3,(H,26,27)
InChIKeyCFUNMNFRLXZKBQ-UHFFFAOYSA-N
MW425.37 g/mol
LogP5.09
Rot. Bonds6

About 3-(2,5-difluorophenyl)sulfanyl-2,2-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methyl]propanamide

3-(2,5-difluorophenyl)sulfanyl-2,2-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methyl]propanamide (PubChem CID 134106707) has the molecular formula C18H14F7NOS and a molecular weight of 425.37 g/mol. Its IUPAC name is 3-(2,5-difluorophenyl)sulfanyl-2,2-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-(2,5-difluorophenyl)sulfanyl-2,2-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methyl]propanamide
PubChem CID134106707
Molecular FormulaC18H14F7NOS
Molecular Weight425.37 g/mol
Exact Mass425.07
IUPAC Name3-(2,5-difluorophenyl)sulfanyl-2,2-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methyl]propanamide
SMILESCC(C)(CSc1cc(F)ccc1F)C(=O)NCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H14F7NOS/c1-18(2,7-28-11-5-8(19)3-4-10(11)20)17(27)26-6-9-12(21)14(23)16(25)15(24)13(9)22/h3-5H,6-7H2,1-2H3,(H,26,27)
InChIKeyCFUNMNFRLXZKBQ-UHFFFAOYSA-N
XLogP5.09
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.37
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 3-(2,5-difluorophenyl)sulfanyl-2,2-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methyl]propanamide with MolForge

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Related Compounds

N-[(4-chlorophenyl)methyl]-2,2-dimethyl-3-(2,3,5,6-tetrafluorophenyl)sulfanylpropanamide
CID 134092373
2,2-dimethyl-3-(2,3,5,6-tetrafluorophenyl)sulfanyl-N-(thiophen-2-ylmethyl)propanamide
CID 134106708
N-[(2-chlorophenyl)methyl]-2-(2,5-difluorophenyl)sulfanylacetamide
CID 9209761
5-(2,5-difluorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid
CID 106807405
2,2,3-trimethyl-N-[(2,4,6-trifluorophenyl)methyl]butanamide
CID 174866073
methyl 2-amino-4-(2,5-difluorophenyl)sulfanylbutanoate
CID 63034697
3-amino-N-[(2,5-difluorophenyl)methyl]-2,2,3-trimethylbutanamide
CID 65266703
1-(2,5-difluorophenyl)-3,3-dimethylpentan-2-one
CID 114964075
N-[(2,5-difluorophenyl)methyl]-3,3-dimethylbutanamide
CID 110780967
N-[(2,4-difluorophenyl)methyl]-2,2-dimethylundecanamide
CID 57218649
1-(2,4-difluorophenyl)sulfanyl-2-methylbutan-2-ol
CID 114496170
1-cyclopropyl-2-(2,5-difluorophenyl)sulfanylethanone
CID 63905359

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluorophenyl)sulfanyl-2,2-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methyl]propanamide?
The IUPAC name of 3-(2,5-difluorophenyl)sulfanyl-2,2-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methyl]propanamide (CID 134106707) is 3-(2,5-difluorophenyl)sulfanyl-2,2-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methyl]propanamide.
What is the SMILES notation for 3-(2,5-difluorophenyl)sulfanyl-2,2-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methyl]propanamide?
The canonical SMILES for 3-(2,5-difluorophenyl)sulfanyl-2,2-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methyl]propanamide is CC(C)(CSc1cc(F)ccc1F)C(=O)NCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 3-(2,5-difluorophenyl)sulfanyl-2,2-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methyl]propanamide?
The InChIKey is CFUNMNFRLXZKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F7NOS/c1-18(2,7-28-11-5-8(19)3-4-10(11)20)17(27)26-6-9-12(21)14(23)16(25)15(24)13(9)22/h3-5H,6-7H2,1-2H3,(H,26,27).
What are the key properties of 3-(2,5-difluorophenyl)sulfanyl-2,2-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methyl]propanamide?
3-(2,5-difluorophenyl)sulfanyl-2,2-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methyl]propanamide has a molecular weight of 425.37 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluorophenyl)sulfanyl-2,2-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methyl]propanamide is sourced from PubChem (CID 134106707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).