N-(1-hydroxy-2-methylpropan-2-yl)-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylpropanamide

C12H18F7NO2S — CID 89380896

IUPACN-(1-hydroxy-2-methylpropan-2-yl)-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylpropanamide
SMILESCC(C)(CO)NC(=O)CCSCCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H18F7NO2S/c1-9(2,7-21)20-8(22)3-5-23-6-4-10(13,11(14,15)16)12(17,18)19/h21H,3-7H2,1-2H3,(H,20,22)
InChIKeyFZECLELYNRMYHK-UHFFFAOYSA-N
MW373.33 g/mol
LogP3.22
Rot. Bonds8

About N-(1-hydroxy-2-methylpropan-2-yl)-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylpropanamide

N-(1-hydroxy-2-methylpropan-2-yl)-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylpropanamide (PubChem CID 89380896) has the molecular formula C12H18F7NO2S and a molecular weight of 373.33 g/mol. Its IUPAC name is N-(1-hydroxy-2-methylpropan-2-yl)-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(1-hydroxy-2-methylpropan-2-yl)-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylpropanamide
PubChem CID89380896
Molecular FormulaC12H18F7NO2S
Molecular Weight373.33 g/mol
Exact Mass373.09
IUPAC NameN-(1-hydroxy-2-methylpropan-2-yl)-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylpropanamide
SMILESCC(C)(CO)NC(=O)CCSCCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H18F7NO2S/c1-9(2,7-21)20-8(22)3-5-23-6-4-10(13,11(14,15)16)12(17,18)19/h21H,3-7H2,1-2H3,(H,20,22)
InChIKeyFZECLELYNRMYHK-UHFFFAOYSA-N
XLogP3.22
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(1-hydroxy-2-methylpropan-2-yl)propanamide
CID 61251175
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N-(1-hydroxy-2-methylpropan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
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N-(1-amino-2-methylpropan-2-yl)-3-butylsulfanylpropanamide
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N-(1-hydroxy-2-methylpropan-2-yl)dodecanamide
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CID 159538287
3-(cyclopropylamino)-N-(1-hydroxy-2-methylpropan-2-yl)propanamide
CID 60841584
7-amino-N-(1-hydroxy-2-methylpropan-2-yl)heptanamide
CID 43500036
N-(1-hydroxy-2-methylpropan-2-yl)-5-oxoheptanamide
CID 171807744
1-(1-hydroxy-2-methylpropan-2-yl)-3-(trifluoromethyl)urea
CID 108866090
2-(azetidin-3-yl)-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
CID 64616558
2,2,3,3,4,4,5,5,5-nonafluoro-N-(1-hydroxy-2-methylpropan-2-yl)pentanamide
CID 5057745

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-2-methylpropan-2-yl)-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylpropanamide?
The IUPAC name of N-(1-hydroxy-2-methylpropan-2-yl)-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylpropanamide (CID 89380896) is N-(1-hydroxy-2-methylpropan-2-yl)-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylpropanamide.
What is the SMILES notation for N-(1-hydroxy-2-methylpropan-2-yl)-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylpropanamide?
The canonical SMILES for N-(1-hydroxy-2-methylpropan-2-yl)-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylpropanamide is CC(C)(CO)NC(=O)CCSCCC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-(1-hydroxy-2-methylpropan-2-yl)-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylpropanamide?
The InChIKey is FZECLELYNRMYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F7NO2S/c1-9(2,7-21)20-8(22)3-5-23-6-4-10(13,11(14,15)16)12(17,18)19/h21H,3-7H2,1-2H3,(H,20,22).
What are the key properties of N-(1-hydroxy-2-methylpropan-2-yl)-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylpropanamide?
N-(1-hydroxy-2-methylpropan-2-yl)-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylpropanamide has a molecular weight of 373.33 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-2-methylpropan-2-yl)-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylpropanamide is sourced from PubChem (CID 89380896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).