1,1,1-trifluoro-2-[(7-fluoro-1H-indol-2-yl)methyl]-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol

C22H22F5NO2 — CID 10238100

IUPAC1,1,1-trifluoro-2-[(7-fluoro-1H-indol-2-yl)methyl]-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cccc(F)c2[nH]1)C(F)(F)F
InChIInChI=1S/C22H22F5NO2/c1-20(2,16-10-14(23)7-8-18(16)30-3)12-21(29,22(25,26)27)11-15-9-13-5-4-6-17(24)19(13)28-15/h4-10,28-29H,11-12H2,1-3H3
InChIKeyBCWFWNBNYVPLRF-UHFFFAOYSA-N
MW427.41 g/mol
LogP5.66
Rot. Bonds6

About 1,1,1-trifluoro-2-[(7-fluoro-1H-indol-2-yl)methyl]-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol

1,1,1-trifluoro-2-[(7-fluoro-1H-indol-2-yl)methyl]-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol (PubChem CID 10238100) has the molecular formula C22H22F5NO2 and a molecular weight of 427.41 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[(7-fluoro-1H-indol-2-yl)methyl]-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[(7-fluoro-1H-indol-2-yl)methyl]-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
PubChem CID10238100
Molecular FormulaC22H22F5NO2
Molecular Weight427.41 g/mol
Exact Mass427.16
IUPAC Name1,1,1-trifluoro-2-[(7-fluoro-1H-indol-2-yl)methyl]-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cccc(F)c2[nH]1)C(F)(F)F
InChIInChI=1S/C22H22F5NO2/c1-20(2,16-10-14(23)7-8-18(16)30-3)12-21(29,22(25,26)27)11-15-9-13-5-4-6-17(24)19(13)28-15/h4-10,28-29H,11-12H2,1-3H3
InChIKeyBCWFWNBNYVPLRF-UHFFFAOYSA-N
XLogP5.66
TPSA45.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.41
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[(7-fluoro-1H-indol-2-yl)methyl]-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[(7-fluoro-1H-indol-2-yl)methyl]-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol (CID 10238100) is 1,1,1-trifluoro-2-[(7-fluoro-1H-indol-2-yl)methyl]-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[(7-fluoro-1H-indol-2-yl)methyl]-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[(7-fluoro-1H-indol-2-yl)methyl]-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol is COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cccc(F)c2[nH]1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-[(7-fluoro-1H-indol-2-yl)methyl]-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol?
The InChIKey is BCWFWNBNYVPLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F5NO2/c1-20(2,16-10-14(23)7-8-18(16)30-3)12-21(29,22(25,26)27)11-15-9-13-5-4-6-17(24)19(13)28-15/h4-10,28-29H,11-12H2,1-3H3.
What are the key properties of 1,1,1-trifluoro-2-[(7-fluoro-1H-indol-2-yl)methyl]-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol?
1,1,1-trifluoro-2-[(7-fluoro-1H-indol-2-yl)methyl]-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol has a molecular weight of 427.41 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[(7-fluoro-1H-indol-2-yl)methyl]-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol is sourced from PubChem (CID 10238100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).