N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1,4-dithiane-2-carboxamide

C11H18F3NOS2 — CID 86998538

IUPACN-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1,4-dithiane-2-carboxamide
SMILESCC(C)CN(CC(F)(F)F)C(=O)C1CSCCS1
InChIInChI=1S/C11H18F3NOS2/c1-8(2)5-15(7-11(12,13)14)10(16)9-6-17-3-4-18-9/h8-9H,3-7H2,1-2H3
InChIKeyADYLBISBVXSKGJ-UHFFFAOYSA-N
MW301.40 g/mol
LogP2.88
Rot. Bonds4

About N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1,4-dithiane-2-carboxamide

N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1,4-dithiane-2-carboxamide (PubChem CID 86998538) has the molecular formula C11H18F3NOS2 and a molecular weight of 301.40 g/mol. Its IUPAC name is N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1,4-dithiane-2-carboxamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1,4-dithiane-2-carboxamide
PubChem CID86998538
Molecular FormulaC11H18F3NOS2
Molecular Weight301.40 g/mol
Exact Mass301.08
IUPAC NameN-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1,4-dithiane-2-carboxamide
SMILESCC(C)CN(CC(F)(F)F)C(=O)C1CSCCS1
InChIInChI=1S/C11H18F3NOS2/c1-8(2)5-15(7-11(12,13)14)10(16)9-6-17-3-4-18-9/h8-9H,3-7H2,1-2H3
InChIKeyADYLBISBVXSKGJ-UHFFFAOYSA-N
XLogP2.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.40
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-Difluoro-1-thiomorpholin-4-ylpropan-1-one
CID 89027809
3-Fluoro-2-methyl-1-thiomorpholin-4-ylpropan-1-one
CID 132137652
2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-N,N-dipropylacetamide
CID 21235247
1-[4-(2-Tert-butylsulfanylacetyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 60603202
1-(2,6-Dimethylthiomorpholin-4-yl)-2,2,2-trifluoroethanone
CID 64592651
2-tert-butylsulfanyl-N-ethyl-N-(2,2,2-trifluoroethyl)acetamide
CID 78858785
N-butyl-2-tert-butylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 78868727
N-methyl-2-(2-methylpropylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 78873508
2-tert-butylsulfanyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 78877747
2-(1,4-dithian-2-yl)-N-ethyl-N-(3,3,3-trifluoropropyl)acetamide
CID 84590093
2-butylsulfanyl-N-methyl-N-(3,3,3-trifluoropropyl)propanamide
CID 86835616
2-[(2R)-1,4-dithian-2-yl]-N-ethyl-N-(3,3,3-trifluoropropyl)acetamide
CID 97605471

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1,4-dithiane-2-carboxamide?
The IUPAC name of N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1,4-dithiane-2-carboxamide (CID 86998538) is N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1,4-dithiane-2-carboxamide.
What is the SMILES notation for N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1,4-dithiane-2-carboxamide?
The canonical SMILES for N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1,4-dithiane-2-carboxamide is CC(C)CN(CC(F)(F)F)C(=O)C1CSCCS1.
What is the InChIKey of N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1,4-dithiane-2-carboxamide?
The InChIKey is ADYLBISBVXSKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NOS2/c1-8(2)5-15(7-11(12,13)14)10(16)9-6-17-3-4-18-9/h8-9H,3-7H2,1-2H3.
What are the key properties of N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1,4-dithiane-2-carboxamide?
N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1,4-dithiane-2-carboxamide has a molecular weight of 301.40 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1,4-dithiane-2-carboxamide is sourced from PubChem (CID 86998538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).