(3-chloro-4-fluorophenyl)-(5-methyl-4-methylsulfonyl-1H-imidazol-2-yl)methanol;(2R)-2,6,6-trimethylbicyclo[3.1.1]heptane

C22H30ClFN2O3S — CID 177133846

IUPAC(3-chloro-4-fluorophenyl)-(5-methyl-4-methylsulfonyl-1H-imidazol-2-yl)methanol;(2R)-2,6,6-trimethylbicyclo[3.1.1]heptane
SMILESC[C@@H]1CCC2CC1C2(C)C.Cc1[nH]c(C(O)c2ccc(F)c(Cl)c2)nc1S(C)(=O)=O
InChIInChI=1S/C12H12ClFN2O3S.C10H18/c1-6-12(20(2,18)19)16-11(15-6)10(17)7-3-4-9(14)8(13)5-7;1-7-4-5-8-6-9(7)10(8,2)3/h3-5,10,17H,1-2H3,(H,15,16);7-9H,4-6H2,1-3H3/t;7-,8?,9?/m.1/s1
InChIKeyCQHMXNFRUKHABU-GKRMKDAASA-N
MW457.01 g/mol
LogP5.07
Rot. Bonds3

About (3-chloro-4-fluorophenyl)-(5-methyl-4-methylsulfonyl-1H-imidazol-2-yl)methanol;(2R)-2,6,6-trimethylbicyclo[3.1.1]heptane

(3-chloro-4-fluorophenyl)-(5-methyl-4-methylsulfonyl-1H-imidazol-2-yl)methanol;(2R)-2,6,6-trimethylbicyclo[3.1.1]heptane (PubChem CID 177133846) has the molecular formula C22H30ClFN2O3S and a molecular weight of 457.01 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-(5-methyl-4-methylsulfonyl-1H-imidazol-2-yl)methanol;(2R)-2,6,6-trimethylbicyclo[3.1.1]heptane.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-(5-methyl-4-methylsulfonyl-1H-imidazol-2-yl)methanol;(2R)-2,6,6-trimethylbicyclo[3.1.1]heptane
PubChem CID177133846
Molecular FormulaC22H30ClFN2O3S
Molecular Weight457.01 g/mol
Exact Mass456.16
IUPAC Name(3-chloro-4-fluorophenyl)-(5-methyl-4-methylsulfonyl-1H-imidazol-2-yl)methanol;(2R)-2,6,6-trimethylbicyclo[3.1.1]heptane
SMILESC[C@@H]1CCC2CC1C2(C)C.Cc1[nH]c(C(O)c2ccc(F)c(Cl)c2)nc1S(C)(=O)=O
InChIInChI=1S/C12H12ClFN2O3S.C10H18/c1-6-12(20(2,18)19)16-11(15-6)10(17)7-3-4-9(14)8(13)5-7;1-7-4-5-8-6-9(7)10(8,2)3/h3-5,10,17H,1-2H3,(H,15,16);7-9H,4-6H2,1-3H3/t;7-,8?,9?/m.1/s1
InChIKeyCQHMXNFRUKHABU-GKRMKDAASA-N
XLogP5.07
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.01
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-(5-methyl-4-methylsulfonyl-1H-imidazol-2-yl)methanol;(2R)-2,6,6-trimethylbicyclo[3.1.1]heptane?
The IUPAC name of (3-chloro-4-fluorophenyl)-(5-methyl-4-methylsulfonyl-1H-imidazol-2-yl)methanol;(2R)-2,6,6-trimethylbicyclo[3.1.1]heptane (CID 177133846) is (3-chloro-4-fluorophenyl)-(5-methyl-4-methylsulfonyl-1H-imidazol-2-yl)methanol;(2R)-2,6,6-trimethylbicyclo[3.1.1]heptane.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-(5-methyl-4-methylsulfonyl-1H-imidazol-2-yl)methanol;(2R)-2,6,6-trimethylbicyclo[3.1.1]heptane?
The canonical SMILES for (3-chloro-4-fluorophenyl)-(5-methyl-4-methylsulfonyl-1H-imidazol-2-yl)methanol;(2R)-2,6,6-trimethylbicyclo[3.1.1]heptane is C[C@@H]1CCC2CC1C2(C)C.Cc1[nH]c(C(O)c2ccc(F)c(Cl)c2)nc1S(C)(=O)=O.
What is the InChIKey of (3-chloro-4-fluorophenyl)-(5-methyl-4-methylsulfonyl-1H-imidazol-2-yl)methanol;(2R)-2,6,6-trimethylbicyclo[3.1.1]heptane?
The InChIKey is CQHMXNFRUKHABU-GKRMKDAASA-N. The full InChI is InChI=1S/C12H12ClFN2O3S.C10H18/c1-6-12(20(2,18)19)16-11(15-6)10(17)7-3-4-9(14)8(13)5-7;1-7-4-5-8-6-9(7)10(8,2)3/h3-5,10,17H,1-2H3,(H,15,16);7-9H,4-6H2,1-3H3/t;7-,8?,9?/m.1/s1.
What are the key properties of (3-chloro-4-fluorophenyl)-(5-methyl-4-methylsulfonyl-1H-imidazol-2-yl)methanol;(2R)-2,6,6-trimethylbicyclo[3.1.1]heptane?
(3-chloro-4-fluorophenyl)-(5-methyl-4-methylsulfonyl-1H-imidazol-2-yl)methanol;(2R)-2,6,6-trimethylbicyclo[3.1.1]heptane has a molecular weight of 457.01 g/mol, XLogP of 5.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-(5-methyl-4-methylsulfonyl-1H-imidazol-2-yl)methanol;(2R)-2,6,6-trimethylbicyclo[3.1.1]heptane is sourced from PubChem (CID 177133846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).