2-[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-ylpyrrolidin-2-yl]ethanol

C22H26Cl2FNO — CID 174808020

IUPAC2-[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-ylpyrrolidin-2-yl]ethanol
SMILESCc1cc(Cl)ccc1C1C(c2cccc(Cl)c2F)NC(CCO)C1C(C)C
InChIInChI=1S/C22H26Cl2FNO/c1-12(2)19-18(9-10-27)26-22(16-5-4-6-17(24)21(16)25)20(19)15-8-7-14(23)11-13(15)3/h4-8,11-12,18-20,22,26-27H,9-10H2,1-3H3
InChIKeyWOLQNWBWFJXEKL-UHFFFAOYSA-N
MW410.36 g/mol
LogP5.89
Rot. Bonds5

About 2-[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-ylpyrrolidin-2-yl]ethanol

2-[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-ylpyrrolidin-2-yl]ethanol (PubChem CID 174808020) has the molecular formula C22H26Cl2FNO and a molecular weight of 410.36 g/mol. Its IUPAC name is 2-[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-ylpyrrolidin-2-yl]ethanol.

Molecular Properties

Compound Name2-[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-ylpyrrolidin-2-yl]ethanol
PubChem CID174808020
Molecular FormulaC22H26Cl2FNO
Molecular Weight410.36 g/mol
Exact Mass409.14
IUPAC Name2-[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-ylpyrrolidin-2-yl]ethanol
SMILESCc1cc(Cl)ccc1C1C(c2cccc(Cl)c2F)NC(CCO)C1C(C)C
InChIInChI=1S/C22H26Cl2FNO/c1-12(2)19-18(9-10-27)26-22(16-5-4-6-17(24)21(16)25)20(19)15-8-7-14(23)11-13(15)3/h4-8,11-12,18-20,22,26-27H,9-10H2,1-3H3
InChIKeyWOLQNWBWFJXEKL-UHFFFAOYSA-N
XLogP5.89
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.36
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-ylpyrrolidin-2-yl]ethanol with MolForge

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Related Compounds

[(1S,3S)-7-chloro-1-(3-fluorophenyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
CID 168271351
[(1S,3S)-6-chloro-7-fluoro-1-phenyl-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
CID 168273439
[(1S,3S)-7-chloro-1-phenyl-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
CID 168278103
[(1S,3S)-7-chloro-1-(3,5-difluorophenyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
CID 168279618
[(1S,3S)-7-chloro-1-(4-chloro-3-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
CID 168279865
[(1S,3S)-7-chloro-1-(3-chloro-5-fluorophenyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
CID 168287553
[(1S,3S)-6-chloro-1-(3-chloro-5-fluorophenyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
CID 168288767
[(1S,3S)-7-chloro-1-(3-chlorophenyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
CID 168293427
[(1S,3S)-6-chloro-1-phenyl-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
CID 168296879
[(3S,4S)-4-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol
CID 91921213
[(1S,3S)-7-chloro-1-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
CID 168285010
[(2S*,4R*,5R*)-4-{[(4-chloro-3-fluorobenzyl)amino]methyl}-5-(2-fluorophenyl)-1-methyl-2-pyrrolidinyl]methanol
CID 45224197

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-ylpyrrolidin-2-yl]ethanol?
The IUPAC name of 2-[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-ylpyrrolidin-2-yl]ethanol (CID 174808020) is 2-[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-ylpyrrolidin-2-yl]ethanol.
What is the SMILES notation for 2-[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-ylpyrrolidin-2-yl]ethanol?
The canonical SMILES for 2-[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-ylpyrrolidin-2-yl]ethanol is Cc1cc(Cl)ccc1C1C(c2cccc(Cl)c2F)NC(CCO)C1C(C)C.
What is the InChIKey of 2-[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-ylpyrrolidin-2-yl]ethanol?
The InChIKey is WOLQNWBWFJXEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2FNO/c1-12(2)19-18(9-10-27)26-22(16-5-4-6-17(24)21(16)25)20(19)15-8-7-14(23)11-13(15)3/h4-8,11-12,18-20,22,26-27H,9-10H2,1-3H3.
What are the key properties of 2-[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-ylpyrrolidin-2-yl]ethanol?
2-[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-ylpyrrolidin-2-yl]ethanol has a molecular weight of 410.36 g/mol, XLogP of 5.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-ylpyrrolidin-2-yl]ethanol is sourced from PubChem (CID 174808020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).