2-(2,3-dihydro-1H-pyrrol-2-ylmethyl)-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylpentan-2-ol

C18H23F4NO — CID 90181520

IUPAC2-(2,3-dihydro-1H-pyrrol-2-ylmethyl)-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylpentan-2-ol
SMILESCc1ccc(F)cc1C(C)(C)CC(O)(CC1CC=CN1)C(F)(F)F
InChIInChI=1S/C18H23F4NO/c1-12-6-7-13(19)9-15(12)16(2,3)11-17(24,18(20,21)22)10-14-5-4-8-23-14/h4,6-9,14,23-24H,5,10-11H2,1-3H3
InChIKeyZISFRIMMKHELHQ-UHFFFAOYSA-N
MW345.38 g/mol
LogP4.36
Rot. Bonds5

About 2-(2,3-dihydro-1H-pyrrol-2-ylmethyl)-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylpentan-2-ol

2-(2,3-dihydro-1H-pyrrol-2-ylmethyl)-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylpentan-2-ol (PubChem CID 90181520) has the molecular formula C18H23F4NO and a molecular weight of 345.38 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-pyrrol-2-ylmethyl)-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylpentan-2-ol.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-pyrrol-2-ylmethyl)-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylpentan-2-ol
PubChem CID90181520
Molecular FormulaC18H23F4NO
Molecular Weight345.38 g/mol
Exact Mass345.17
IUPAC Name2-(2,3-dihydro-1H-pyrrol-2-ylmethyl)-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylpentan-2-ol
SMILESCc1ccc(F)cc1C(C)(C)CC(O)(CC1CC=CN1)C(F)(F)F
InChIInChI=1S/C18H23F4NO/c1-12-6-7-13(19)9-15(12)16(2,3)11-17(24,18(20,21)22)10-14-5-4-8-23-14/h4,6-9,14,23-24H,5,10-11H2,1-3H3
InChIKeyZISFRIMMKHELHQ-UHFFFAOYSA-N
XLogP4.36
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-pyrrol-2-ylmethyl)-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylpentan-2-ol?
The IUPAC name of 2-(2,3-dihydro-1H-pyrrol-2-ylmethyl)-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylpentan-2-ol (CID 90181520) is 2-(2,3-dihydro-1H-pyrrol-2-ylmethyl)-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylpentan-2-ol.
What is the SMILES notation for 2-(2,3-dihydro-1H-pyrrol-2-ylmethyl)-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylpentan-2-ol?
The canonical SMILES for 2-(2,3-dihydro-1H-pyrrol-2-ylmethyl)-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylpentan-2-ol is Cc1ccc(F)cc1C(C)(C)CC(O)(CC1CC=CN1)C(F)(F)F.
What is the InChIKey of 2-(2,3-dihydro-1H-pyrrol-2-ylmethyl)-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylpentan-2-ol?
The InChIKey is ZISFRIMMKHELHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F4NO/c1-12-6-7-13(19)9-15(12)16(2,3)11-17(24,18(20,21)22)10-14-5-4-8-23-14/h4,6-9,14,23-24H,5,10-11H2,1-3H3.
What are the key properties of 2-(2,3-dihydro-1H-pyrrol-2-ylmethyl)-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylpentan-2-ol?
2-(2,3-dihydro-1H-pyrrol-2-ylmethyl)-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylpentan-2-ol has a molecular weight of 345.38 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-pyrrol-2-ylmethyl)-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylpentan-2-ol is sourced from PubChem (CID 90181520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).