N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]-N-methylmethanesulfonamide

C12H13F6NO4S — CID 23333499

IUPACN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]-N-methylmethanesulfonamide
SMILESCOc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1N(C)S(C)(=O)=O
InChIInChI=1S/C12H13F6NO4S/c1-19(24(3,21)22)8-5-4-7(6-9(8)23-2)10(20,11(13,14)15)12(16,17)18/h4-6,20H,1-3H3
InChIKeyJOIKMOQAAAHBNM-UHFFFAOYSA-N
MW381.29 g/mol
LogP2.40
Rot. Bonds4

About N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]-N-methylmethanesulfonamide

N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]-N-methylmethanesulfonamide (PubChem CID 23333499) has the molecular formula C12H13F6NO4S and a molecular weight of 381.29 g/mol. Its IUPAC name is N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]-N-methylmethanesulfonamide
PubChem CID23333499
Molecular FormulaC12H13F6NO4S
Molecular Weight381.29 g/mol
Exact Mass381.05
IUPAC NameN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]-N-methylmethanesulfonamide
SMILESCOc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1N(C)S(C)(=O)=O
InChIInChI=1S/C12H13F6NO4S/c1-19(24(3,21)22)8-5-4-7(6-9(8)23-2)10(20,11(13,14)15)12(16,17)18/h4-6,20H,1-3H3
InChIKeyJOIKMOQAAAHBNM-UHFFFAOYSA-N
XLogP2.40
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.29
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]-N-methylmethanesulfonamide (CID 23333499) is N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]-N-methylmethanesulfonamide is COc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1N(C)S(C)(=O)=O.
What is the InChIKey of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]-N-methylmethanesulfonamide?
The InChIKey is JOIKMOQAAAHBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F6NO4S/c1-19(24(3,21)22)8-5-4-7(6-9(8)23-2)10(20,11(13,14)15)12(16,17)18/h4-6,20H,1-3H3.
What are the key properties of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]-N-methylmethanesulfonamide?
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]-N-methylmethanesulfonamide has a molecular weight of 381.29 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 23333499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).