2-(2,2-dimethylpropylsulfanylmethyl)-3,3,3-trifluoro-N-(2-methylpropyl)propanamide

C13H24F3NOS — CID 148946234

IUPAC2-(2,2-dimethylpropylsulfanylmethyl)-3,3,3-trifluoro-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)C(CSCC(C)(C)C)C(F)(F)F
InChIInChI=1S/C13H24F3NOS/c1-9(2)6-17-11(18)10(13(14,15)16)7-19-8-12(3,4)5/h9-10H,6-8H2,1-5H3,(H,17,18)
InChIKeyPOZLPGWLDULDRP-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.72
Rot. Bonds6

About 2-(2,2-dimethylpropylsulfanylmethyl)-3,3,3-trifluoro-N-(2-methylpropyl)propanamide

2-(2,2-dimethylpropylsulfanylmethyl)-3,3,3-trifluoro-N-(2-methylpropyl)propanamide (PubChem CID 148946234) has the molecular formula C13H24F3NOS and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-(2,2-dimethylpropylsulfanylmethyl)-3,3,3-trifluoro-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name2-(2,2-dimethylpropylsulfanylmethyl)-3,3,3-trifluoro-N-(2-methylpropyl)propanamide
PubChem CID148946234
Molecular FormulaC13H24F3NOS
Molecular Weight299.40 g/mol
Exact Mass299.15
IUPAC Name2-(2,2-dimethylpropylsulfanylmethyl)-3,3,3-trifluoro-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)C(CSCC(C)(C)C)C(F)(F)F
InChIInChI=1S/C13H24F3NOS/c1-9(2)6-17-11(18)10(13(14,15)16)7-19-8-12(3,4)5/h9-10H,6-8H2,1-5H3,(H,17,18)
InChIKeyPOZLPGWLDULDRP-UHFFFAOYSA-N
XLogP3.72
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(2,2-dimethylpropylsulfanyl)-N-(2-methylpropyl)propanamide
CID 138622913
N-ethyl-2-(ethylsulfanylmethyl)-3,3,3-trifluoropropanamide
CID 90338985
ethane;3,3,3-trifluoro-2-methyl-N-(2-methylpropyl)propanamide
CID 164555835
2-amino-3,3-dimethyl-N-(2-methylpropyl)butanamide
CID 76892696
3,3,3-trifluoro-2,2-dimethyl-N-(2-methylpropyl)propanamide
CID 164555722
3-(ethylamino)-2-methyl-N-(2-methylpropyl)propanamide
CID 62853586
3-methyl-4-(2-methylpropylamino)-4-oxobutanoic acid
CID 58719925
2-(3-methylbutan-2-ylamino)-N-(2-methylpropyl)propanamide
CID 43087775
(2S)-2-amino-3-methyl-3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid
CID 114189300
2,4-dimethyl-N-(2,4,4-trimethylpentyl)pentanamide
CID 129056224
2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylacetic acid
CID 16795839
2-amino-3-methyl-N-(2-methylpropyl)butanamide
CID 19602466

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropylsulfanylmethyl)-3,3,3-trifluoro-N-(2-methylpropyl)propanamide?
The IUPAC name of 2-(2,2-dimethylpropylsulfanylmethyl)-3,3,3-trifluoro-N-(2-methylpropyl)propanamide (CID 148946234) is 2-(2,2-dimethylpropylsulfanylmethyl)-3,3,3-trifluoro-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 2-(2,2-dimethylpropylsulfanylmethyl)-3,3,3-trifluoro-N-(2-methylpropyl)propanamide?
The canonical SMILES for 2-(2,2-dimethylpropylsulfanylmethyl)-3,3,3-trifluoro-N-(2-methylpropyl)propanamide is CC(C)CNC(=O)C(CSCC(C)(C)C)C(F)(F)F.
What is the InChIKey of 2-(2,2-dimethylpropylsulfanylmethyl)-3,3,3-trifluoro-N-(2-methylpropyl)propanamide?
The InChIKey is POZLPGWLDULDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3NOS/c1-9(2)6-17-11(18)10(13(14,15)16)7-19-8-12(3,4)5/h9-10H,6-8H2,1-5H3,(H,17,18).
What are the key properties of 2-(2,2-dimethylpropylsulfanylmethyl)-3,3,3-trifluoro-N-(2-methylpropyl)propanamide?
2-(2,2-dimethylpropylsulfanylmethyl)-3,3,3-trifluoro-N-(2-methylpropyl)propanamide has a molecular weight of 299.40 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropylsulfanylmethyl)-3,3,3-trifluoro-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 148946234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).