1,1,1-trifluoro-N-[(1-methylcyclohepta-2,4,6-trien-1-yl)methyl]methanesulfonamide

C10H12F3NO2S — CID 149323963

IUPAC1,1,1-trifluoro-N-[(1-methylcyclohepta-2,4,6-trien-1-yl)methyl]methanesulfonamide
SMILESCC1(CNS(=O)(=O)C(F)(F)F)C=CC=CC=C1
InChIInChI=1S/C10H12F3NO2S/c1-9(6-4-2-3-5-7-9)8-14-17(15,16)10(11,12)13/h2-7,14H,8H2,1H3
InChIKeyYAZRKKUZNUVRNO-UHFFFAOYSA-N
MW267.27 g/mol
LogP2.11
Rot. Bonds3

About 1,1,1-trifluoro-N-[(1-methylcyclohepta-2,4,6-trien-1-yl)methyl]methanesulfonamide

1,1,1-trifluoro-N-[(1-methylcyclohepta-2,4,6-trien-1-yl)methyl]methanesulfonamide (PubChem CID 149323963) has the molecular formula C10H12F3NO2S and a molecular weight of 267.27 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[(1-methylcyclohepta-2,4,6-trien-1-yl)methyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[(1-methylcyclohepta-2,4,6-trien-1-yl)methyl]methanesulfonamide
PubChem CID149323963
Molecular FormulaC10H12F3NO2S
Molecular Weight267.27 g/mol
Exact Mass267.05
IUPAC Name1,1,1-trifluoro-N-[(1-methylcyclohepta-2,4,6-trien-1-yl)methyl]methanesulfonamide
SMILESCC1(CNS(=O)(=O)C(F)(F)F)C=CC=CC=C1
InChIInChI=1S/C10H12F3NO2S/c1-9(6-4-2-3-5-7-9)8-14-17(15,16)10(11,12)13/h2-7,14H,8H2,1H3
InChIKeyYAZRKKUZNUVRNO-UHFFFAOYSA-N
XLogP2.11
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,1,1-trifluoro-N-[(E)-pent-3-enyl]methanesulfonamide
CID 116033428
1,1,1-trifluoro-N-[(1-methylcyclohepta-2,6-dien-4-yn-1-yl)methyl]methanesulfonamide
CID 144491523
N-[(1,5-dimethylcycloocta-2,4,7-trien-1-yl)methyl]-1,1,1-trifluoromethanesulfonamide
CID 148603549
1,1,1-trifluoro-N-[(Z)-2-methyl-2-[(Z)-prop-1-enyl]pent-3-enyl]methanesulfonamide
CID 163881456

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[(1-methylcyclohepta-2,4,6-trien-1-yl)methyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[(1-methylcyclohepta-2,4,6-trien-1-yl)methyl]methanesulfonamide (CID 149323963) is 1,1,1-trifluoro-N-[(1-methylcyclohepta-2,4,6-trien-1-yl)methyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[(1-methylcyclohepta-2,4,6-trien-1-yl)methyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[(1-methylcyclohepta-2,4,6-trien-1-yl)methyl]methanesulfonamide is CC1(CNS(=O)(=O)C(F)(F)F)C=CC=CC=C1.
What is the InChIKey of 1,1,1-trifluoro-N-[(1-methylcyclohepta-2,4,6-trien-1-yl)methyl]methanesulfonamide?
The InChIKey is YAZRKKUZNUVRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO2S/c1-9(6-4-2-3-5-7-9)8-14-17(15,16)10(11,12)13/h2-7,14H,8H2,1H3.
What are the key properties of 1,1,1-trifluoro-N-[(1-methylcyclohepta-2,4,6-trien-1-yl)methyl]methanesulfonamide?
1,1,1-trifluoro-N-[(1-methylcyclohepta-2,4,6-trien-1-yl)methyl]methanesulfonamide has a molecular weight of 267.27 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[(1-methylcyclohepta-2,4,6-trien-1-yl)methyl]methanesulfonamide is sourced from PubChem (CID 149323963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).