methyl 2-[1-[(3-amino-1,1,1-trifluoropentan-2-yl)sulfanylmethyl]cyclopropyl]acetate

C12H20F3NO2S — CID 107777359

IUPACmethyl 2-[1-[(3-amino-1,1,1-trifluoropentan-2-yl)sulfanylmethyl]cyclopropyl]acetate
SMILESCCC(N)C(SCC1(CC(=O)OC)CC1)C(F)(F)F
InChIInChI=1S/C12H20F3NO2S/c1-3-8(16)10(12(13,14)15)19-7-11(4-5-11)6-9(17)18-2/h8,10H,3-7,16H2,1-2H3
InChIKeyGNHQQGDFMVXDTR-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.73
Rot. Bonds7

About methyl 2-[1-[(3-amino-1,1,1-trifluoropentan-2-yl)sulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[(3-amino-1,1,1-trifluoropentan-2-yl)sulfanylmethyl]cyclopropyl]acetate (PubChem CID 107777359) has the molecular formula C12H20F3NO2S and a molecular weight of 299.36 g/mol. Its IUPAC name is methyl 2-[1-[(3-amino-1,1,1-trifluoropentan-2-yl)sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(3-amino-1,1,1-trifluoropentan-2-yl)sulfanylmethyl]cyclopropyl]acetate
PubChem CID107777359
Molecular FormulaC12H20F3NO2S
Molecular Weight299.36 g/mol
Exact Mass299.12
IUPAC Namemethyl 2-[1-[(3-amino-1,1,1-trifluoropentan-2-yl)sulfanylmethyl]cyclopropyl]acetate
SMILESCCC(N)C(SCC1(CC(=O)OC)CC1)C(F)(F)F
InChIInChI=1S/C12H20F3NO2S/c1-3-8(16)10(12(13,14)15)19-7-11(4-5-11)6-9(17)18-2/h8,10H,3-7,16H2,1-2H3
InChIKeyGNHQQGDFMVXDTR-UHFFFAOYSA-N
XLogP2.73
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(3-amino-1,1,1-trifluoropentan-2-yl)sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(3-amino-1,1,1-trifluoropentan-2-yl)sulfanylmethyl]cyclopropyl]acetate (CID 107777359) is methyl 2-[1-[(3-amino-1,1,1-trifluoropentan-2-yl)sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(3-amino-1,1,1-trifluoropentan-2-yl)sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(3-amino-1,1,1-trifluoropentan-2-yl)sulfanylmethyl]cyclopropyl]acetate is CCC(N)C(SCC1(CC(=O)OC)CC1)C(F)(F)F.
What is the InChIKey of methyl 2-[1-[(3-amino-1,1,1-trifluoropentan-2-yl)sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is GNHQQGDFMVXDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO2S/c1-3-8(16)10(12(13,14)15)19-7-11(4-5-11)6-9(17)18-2/h8,10H,3-7,16H2,1-2H3.
What are the key properties of methyl 2-[1-[(3-amino-1,1,1-trifluoropentan-2-yl)sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(3-amino-1,1,1-trifluoropentan-2-yl)sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 299.36 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(3-amino-1,1,1-trifluoropentan-2-yl)sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107777359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).