N-[(2-cyclopropylsulfanylphenyl)methyl]-2,2,2-trifluoroacetamide

C12H12F3NOS — CID 57448163

IUPACN-[(2-cyclopropylsulfanylphenyl)methyl]-2,2,2-trifluoroacetamide
SMILESO=C(NCc1ccccc1SC1CC1)C(F)(F)F
InChIInChI=1S/C12H12F3NOS/c13-12(14,15)11(17)16-7-8-3-1-2-4-10(8)18-9-5-6-9/h1-4,9H,5-7H2,(H,16,17)
InChIKeyADDYQOHCHVSOBK-UHFFFAOYSA-N
MW275.30 g/mol
LogP3.12
Rot. Bonds4

About N-[(2-cyclopropylsulfanylphenyl)methyl]-2,2,2-trifluoroacetamide

N-[(2-cyclopropylsulfanylphenyl)methyl]-2,2,2-trifluoroacetamide (PubChem CID 57448163) has the molecular formula C12H12F3NOS and a molecular weight of 275.30 g/mol. Its IUPAC name is N-[(2-cyclopropylsulfanylphenyl)methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(2-cyclopropylsulfanylphenyl)methyl]-2,2,2-trifluoroacetamide
PubChem CID57448163
Molecular FormulaC12H12F3NOS
Molecular Weight275.30 g/mol
Exact Mass275.06
IUPAC NameN-[(2-cyclopropylsulfanylphenyl)methyl]-2,2,2-trifluoroacetamide
SMILESO=C(NCc1ccccc1SC1CC1)C(F)(F)F
InChIInChI=1S/C12H12F3NOS/c13-12(14,15)11(17)16-7-8-3-1-2-4-10(8)18-9-5-6-9/h1-4,9H,5-7H2,(H,16,17)
InChIKeyADDYQOHCHVSOBK-UHFFFAOYSA-N
XLogP3.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-cyclopropylsulfanylphenyl)-N-methoxymethanamine
CID 117299483
N-[(2-cyclopentylsulfanylphenyl)methyl]ethanamine
CID 63813023
2,2,2-trifluoro-N-[(2-morpholin-4-ylphenyl)methyl]acetamide
CID 110443194
1-(2-cyclobutylsulfanylphenyl)propan-2-one
CID 84686139
2-bromo-N-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]benzamide
CID 108934015
2,2,2-trifluoro-N-[(2-phenylmethoxyphenyl)methyl]acetamide
CID 130158368
N-[2-[[2-(2-chlorophenyl)acetyl]amino]ethyl]-2,2,2-trifluoroacetamide
CID 108932586
[1-(4-carbamimidoylphenoxy)-2-[(2-cyclopropylsulfanylphenyl)methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate
CID 67446118
(E)-4-methyl-N-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]pent-2-enamide
CID 108934341
N-[[2-[(Z)-2-aminoethenyl]-3-ethylphenyl]methyl]-2,2,2-trifluoroacetamide
CID 162549411
2-cyano-N-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]acetamide
CID 108923450
(E)-3-cyclohexyl-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]prop-2-enamide
CID 108934348

Frequently Asked Questions

What is the IUPAC name of N-[(2-cyclopropylsulfanylphenyl)methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(2-cyclopropylsulfanylphenyl)methyl]-2,2,2-trifluoroacetamide (CID 57448163) is N-[(2-cyclopropylsulfanylphenyl)methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(2-cyclopropylsulfanylphenyl)methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(2-cyclopropylsulfanylphenyl)methyl]-2,2,2-trifluoroacetamide is O=C(NCc1ccccc1SC1CC1)C(F)(F)F.
What is the InChIKey of N-[(2-cyclopropylsulfanylphenyl)methyl]-2,2,2-trifluoroacetamide?
The InChIKey is ADDYQOHCHVSOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NOS/c13-12(14,15)11(17)16-7-8-3-1-2-4-10(8)18-9-5-6-9/h1-4,9H,5-7H2,(H,16,17).
What are the key properties of N-[(2-cyclopropylsulfanylphenyl)methyl]-2,2,2-trifluoroacetamide?
N-[(2-cyclopropylsulfanylphenyl)methyl]-2,2,2-trifluoroacetamide has a molecular weight of 275.30 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-cyclopropylsulfanylphenyl)methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 57448163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).