2-methyl-3-(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)propanamide

C14H11F18NOS — CID 88801568

IUPAC2-methyl-3-(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)propanamide
SMILESCC(CSC(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(N)=O
InChIInChI=1S/C14H11F18NOS/c1-4(6(33)34)3-35-5(15)2-7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)32/h4-5H,2-3H2,1H3,(H2,33,34)
InChIKeyDEFRGJQBJWFQQQ-UHFFFAOYSA-N
MW583.28 g/mol
LogP6.54
Rot. Bonds12

About 2-methyl-3-(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)propanamide

2-methyl-3-(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)propanamide (PubChem CID 88801568) has the molecular formula C14H11F18NOS and a molecular weight of 583.28 g/mol. Its IUPAC name is 2-methyl-3-(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)propanamide.

Molecular Properties

Compound Name2-methyl-3-(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)propanamide
PubChem CID88801568
Molecular FormulaC14H11F18NOS
Molecular Weight583.28 g/mol
Exact Mass583.03
IUPAC Name2-methyl-3-(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)propanamide
SMILESCC(CSC(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(N)=O
InChIInChI=1S/C14H11F18NOS/c1-4(6(33)34)3-35-5(15)2-7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)32/h4-5H,2-3H2,1H3,(H2,33,34)
InChIKeyDEFRGJQBJWFQQQ-UHFFFAOYSA-N
XLogP6.54
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.28
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methyl-3-(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methyldecanoate
CID 155658119
[2-hydroxy-3-(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctylsulfanyl)propyl]-trimethylazanium chloride
CID 88717550
2,3-bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)propan-1-ol
CID 88793446
methyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-methylheptanoate
CID 155658022
3,4-bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)butan-1-ol
CID 88797702
4,4-bis(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctylsulfanyl)heptanedioic acid
CID 88786931
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-12-methyltridecane
CID 59685379
CID 123910850
CID 123910850
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19-nonatriacontafluoro-21-methyldocosane
CID 58527537
(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxyoctyl) acetate
CID 170053475
bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecyl) (E)-but-2-enedioate
CID 88844372
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-methyldecanamide
CID 174838828

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)propanamide?
The IUPAC name of 2-methyl-3-(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)propanamide (CID 88801568) is 2-methyl-3-(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)propanamide.
What is the SMILES notation for 2-methyl-3-(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)propanamide?
The canonical SMILES for 2-methyl-3-(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)propanamide is CC(CSC(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(N)=O.
What is the InChIKey of 2-methyl-3-(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)propanamide?
The InChIKey is DEFRGJQBJWFQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F18NOS/c1-4(6(33)34)3-35-5(15)2-7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)32/h4-5H,2-3H2,1H3,(H2,33,34).
What are the key properties of 2-methyl-3-(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)propanamide?
2-methyl-3-(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)propanamide has a molecular weight of 583.28 g/mol, XLogP of 6.54, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)propanamide is sourced from PubChem (CID 88801568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).