N-benzyl-4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-amine

C21H23F4NO2S — CID 67054701

IUPACN-benzyl-4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-amine
SMILESCC1(NCc2ccccc2)CCC(F)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H23F4NO2S/c1-19(26-15-16-6-3-2-4-7-16)10-12-20(22,13-11-19)29(27,28)18-9-5-8-17(14-18)21(23,24)25/h2-9,14,26H,10-13,15H2,1H3
InChIKeyKOYSDCWEVZRRSS-UHFFFAOYSA-N
MW429.48 g/mol
LogP5.27
Rot. Bonds5

About N-benzyl-4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-amine

N-benzyl-4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-amine (PubChem CID 67054701) has the molecular formula C21H23F4NO2S and a molecular weight of 429.48 g/mol. Its IUPAC name is N-benzyl-4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-amine.

Molecular Properties

Compound NameN-benzyl-4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-amine
PubChem CID67054701
Molecular FormulaC21H23F4NO2S
Molecular Weight429.48 g/mol
Exact Mass429.14
IUPAC NameN-benzyl-4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-amine
SMILESCC1(NCc2ccccc2)CCC(F)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H23F4NO2S/c1-19(26-15-16-6-3-2-4-7-16)10-12-20(22,13-11-19)29(27,28)18-9-5-8-17(14-18)21(23,24)25/h2-9,14,26H,10-13,15H2,1H3
InChIKeyKOYSDCWEVZRRSS-UHFFFAOYSA-N
XLogP5.27
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.48
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl methanesulfonate
CID 86671332
1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]cyclobutan-1-amine
CID 115765833
4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]oxan-4-amine
CID 115758041
2-chloro-N-[[4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl]-6-methoxypyridine-4-carboxamide
CID 88932902
N-benzyl-1-methylcyclopentan-1-amine;hydrochloride
CID 171397400
N-benzyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetamide
CID 2548502
1-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopropan-1-amine
CID 106209964
N-benzyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 26534767
1-methyl-N-[(3-methylphenyl)methyl]cyclopropan-1-amine
CID 115635136
N-benzyl-2-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]propanamide
CID 56548673
N-[[3-(3,3-dimethylpiperidin-1-yl)sulfonylphenyl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 91364862
1-phenyl-N-[3-(trifluoromethyl)phenoxy]methanamine
CID 91170353

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-amine?
The IUPAC name of N-benzyl-4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-amine (CID 67054701) is N-benzyl-4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-amine.
What is the SMILES notation for N-benzyl-4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-amine?
The canonical SMILES for N-benzyl-4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-amine is CC1(NCc2ccccc2)CCC(F)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-benzyl-4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-amine?
The InChIKey is KOYSDCWEVZRRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F4NO2S/c1-19(26-15-16-6-3-2-4-7-16)10-12-20(22,13-11-19)29(27,28)18-9-5-8-17(14-18)21(23,24)25/h2-9,14,26H,10-13,15H2,1H3.
What are the key properties of N-benzyl-4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-amine?
N-benzyl-4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-amine has a molecular weight of 429.48 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-amine is sourced from PubChem (CID 67054701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).