4-(5-bromo-2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexan-1-amine

C18H17BrF4N2O2S — CID 67526316

IUPAC4-(5-bromo-2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexan-1-amine
SMILESNC1CCC(c2cc(Br)ccc2F)(S(=O)(=O)c2ccc(C(F)(F)F)nc2)CC1
InChIInChI=1S/C18H17BrF4N2O2S/c19-11-1-3-15(20)14(9-11)17(7-5-12(24)6-8-17)28(26,27)13-2-4-16(25-10-13)18(21,22)23/h1-4,9-10,12H,5-8,24H2
InChIKeyPAZJOKVGSZSETA-UHFFFAOYSA-N
MW481.31 g/mol
LogP4.57
Rot. Bonds3

About 4-(5-bromo-2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexan-1-amine

4-(5-bromo-2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexan-1-amine (PubChem CID 67526316) has the molecular formula C18H17BrF4N2O2S and a molecular weight of 481.31 g/mol. Its IUPAC name is 4-(5-bromo-2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-(5-bromo-2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexan-1-amine
PubChem CID67526316
Molecular FormulaC18H17BrF4N2O2S
Molecular Weight481.31 g/mol
Exact Mass480.01
IUPAC Name4-(5-bromo-2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexan-1-amine
SMILESNC1CCC(c2cc(Br)ccc2F)(S(=O)(=O)c2ccc(C(F)(F)F)nc2)CC1
InChIInChI=1S/C18H17BrF4N2O2S/c19-11-1-3-15(20)14(9-11)17(7-5-12(24)6-8-17)28(26,27)13-2-4-16(25-10-13)18(21,22)23/h1-4,9-10,12H,5-8,24H2
InChIKeyPAZJOKVGSZSETA-UHFFFAOYSA-N
XLogP4.57
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.31
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Fluorophenethyl)-5-(4-fluorophenylsulfonyl)pyridine
CID 21099413
N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]pyridine-3-sulfonamide
CID 118218925
2-[2-Bromo-5-(4-fluorophenyl)sulfonylphenyl]pyridine
CID 135022540
2-[2-Bromo-5-[4-(trifluoromethyl)phenyl]sulfonylphenyl]pyridine
CID 135022542
4-Bromo-N-{[2-(4-fluorophenyl)pyridin-3-YL]methyl}benzene-1-sulfonamide
CID 53148390
N-[4-(2,5-difluorophenyl)-4-[6-(trifluoromethyl)pyridin-3-yl]sulfonylcyclohexyl]-1,1,1-trifluoromethanesulfonamide
CID 9872319
3-[3-(3,5-Dibromophenyl)-2-pyridinyl]-5-fluorobenzenesulfonamide
CID 18754526
3-[3-(4-Bromophenyl)-2-pyridinyl]-5-fluorobenzenesulfonamide
CID 18754812
3-[3-(3-Bromophenyl)-2-pyridinyl]-5-fluorobenzenesulfonamide
CID 18754890
trifluoromethanesulfonic acid, N-[4-(2-fluoro-5-methyl-phenyl)-4-(6-trifluoromethyl-pyridine-3-sulfonyl)-cyclohexyl]-amide
CID 20781242
trifluoromethanesulfonic acid, N-[4-(5-bromo-2-fluorophenyl)-4-(6-trifluoromethyl-pyridine-3-sulfonyl)-cyclohexyl]-amide
CID 20781270
trifluoromethanesulfonic acid, N-[4-(5-cyano-2-fluorophenyl)-4-(6-trifluoromethyl-pyridine-3-sulfonyl)-cyclohexyl]-amide
CID 20781271

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexan-1-amine?
The IUPAC name of 4-(5-bromo-2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexan-1-amine (CID 67526316) is 4-(5-bromo-2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexan-1-amine.
What is the SMILES notation for 4-(5-bromo-2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexan-1-amine?
The canonical SMILES for 4-(5-bromo-2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexan-1-amine is NC1CCC(c2cc(Br)ccc2F)(S(=O)(=O)c2ccc(C(F)(F)F)nc2)CC1.
What is the InChIKey of 4-(5-bromo-2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexan-1-amine?
The InChIKey is PAZJOKVGSZSETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrF4N2O2S/c19-11-1-3-15(20)14(9-11)17(7-5-12(24)6-8-17)28(26,27)13-2-4-16(25-10-13)18(21,22)23/h1-4,9-10,12H,5-8,24H2.
What are the key properties of 4-(5-bromo-2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexan-1-amine?
4-(5-bromo-2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexan-1-amine has a molecular weight of 481.31 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexan-1-amine is sourced from PubChem (CID 67526316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).