fluoro 2-[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]-1,1-difluoroethanesulfonate

C16H16ClF6NO4S — CID 87301295

IUPACfluoro 2-[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]-1,1-difluoroethanesulfonate
SMILESO=C(NC1CCC(CC(F)(F)S(=O)(=O)OF)CC1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C16H16ClF6NO4S/c17-13-6-3-10(16(20,21)22)7-12(13)14(25)24-11-4-1-9(2-5-11)8-15(18,19)29(26,27)28-23/h3,6-7,9,11H,1-2,4-5,8H2,(H,24,25)
InChIKeySCZXNIKYLCBNFF-UHFFFAOYSA-N
MW467.82 g/mol
LogP4.86
Rot. Bonds6

About fluoro 2-[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]-1,1-difluoroethanesulfonate

fluoro 2-[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]-1,1-difluoroethanesulfonate (PubChem CID 87301295) has the molecular formula C16H16ClF6NO4S and a molecular weight of 467.82 g/mol. Its IUPAC name is fluoro 2-[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]-1,1-difluoroethanesulfonate.

Molecular Properties

Compound Namefluoro 2-[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]-1,1-difluoroethanesulfonate
PubChem CID87301295
Molecular FormulaC16H16ClF6NO4S
Molecular Weight467.82 g/mol
Exact Mass467.04
IUPAC Namefluoro 2-[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]-1,1-difluoroethanesulfonate
SMILESO=C(NC1CCC(CC(F)(F)S(=O)(=O)OF)CC1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C16H16ClF6NO4S/c17-13-6-3-10(16(20,21)22)7-12(13)14(25)24-11-4-1-9(2-5-11)8-15(18,19)29(26,27)28-23/h3,6-7,9,11H,1-2,4-5,8H2,(H,24,25)
InChIKeySCZXNIKYLCBNFF-UHFFFAOYSA-N
XLogP4.86
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.82
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]methyl trifluoromethanesulfonate
CID 86656575
N-[4-(anilinomethyl)cyclohexyl]-2-chloro-5-(trifluoromethyl)benzamide
CID 59186865
2-chloro-5-(trifluoromethyl)-N-[4-[[[5-(trifluoromethyl)-3-pyridinyl]amino]methyl]cyclohexyl]benzamide
CID 58317319
2-chloro-N-[4-[(2H-pyrrol-5-ylamino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 58317484
2-chloro-N-[4-[(4-ethoxyanilino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 44815772
2-chloro-N-[4-[[[5-chloro-6-(trideuteriomethyl)-3-pyridinyl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 58317272
2-chloro-N-[4-[(3,4-dimethylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 53358855
2-chloro-N-[4-[[5-(dihydroxymethyl)pyrazol-1-yl]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 67364213
2-chloro-N-[4-[[(1-methylbenzimidazol-2-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 59186810
2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-N-cyclopropylbenzamide
CID 26965393
2-chloro-N-cyclohexyl-5-(2-fluoropropan-2-yl)benzamide
CID 167056111
2-chloro-N-[4-[[(2-methyl-1H-indol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 44814945

Frequently Asked Questions

What is the IUPAC name of fluoro 2-[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]-1,1-difluoroethanesulfonate?
The IUPAC name of fluoro 2-[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]-1,1-difluoroethanesulfonate (CID 87301295) is fluoro 2-[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]-1,1-difluoroethanesulfonate.
What is the SMILES notation for fluoro 2-[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]-1,1-difluoroethanesulfonate?
The canonical SMILES for fluoro 2-[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]-1,1-difluoroethanesulfonate is O=C(NC1CCC(CC(F)(F)S(=O)(=O)OF)CC1)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of fluoro 2-[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]-1,1-difluoroethanesulfonate?
The InChIKey is SCZXNIKYLCBNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF6NO4S/c17-13-6-3-10(16(20,21)22)7-12(13)14(25)24-11-4-1-9(2-5-11)8-15(18,19)29(26,27)28-23/h3,6-7,9,11H,1-2,4-5,8H2,(H,24,25).
What are the key properties of fluoro 2-[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]-1,1-difluoroethanesulfonate?
fluoro 2-[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]-1,1-difluoroethanesulfonate has a molecular weight of 467.82 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 2-[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]-1,1-difluoroethanesulfonate is sourced from PubChem (CID 87301295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).