2,2,2-trichloro-1-[1-(4-fluorophenyl)-3-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]ethanol

C19H21Cl3FNO — CID 19892485

IUPAC2,2,2-trichloro-1-[1-(4-fluorophenyl)-3-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]ethanol
SMILESCC(C)c1c(C(O)C(Cl)(Cl)Cl)c(-c2ccc(F)cc2)c2n1CCCC2
InChIInChI=1S/C19H21Cl3FNO/c1-11(2)17-16(18(25)19(20,21)22)15(12-6-8-13(23)9-7-12)14-5-3-4-10-24(14)17/h6-9,11,18,25H,3-5,10H2,1-2H3
InChIKeyRCMQLJCDPMUMNK-UHFFFAOYSA-N
MW404.74 g/mol
LogP6.16
Rot. Bonds3

About 2,2,2-trichloro-1-[1-(4-fluorophenyl)-3-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]ethanol

2,2,2-trichloro-1-[1-(4-fluorophenyl)-3-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]ethanol (PubChem CID 19892485) has the molecular formula C19H21Cl3FNO and a molecular weight of 404.74 g/mol. Its IUPAC name is 2,2,2-trichloro-1-[1-(4-fluorophenyl)-3-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]ethanol.

Molecular Properties

Compound Name2,2,2-trichloro-1-[1-(4-fluorophenyl)-3-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]ethanol
PubChem CID19892485
Molecular FormulaC19H21Cl3FNO
Molecular Weight404.74 g/mol
Exact Mass403.07
IUPAC Name2,2,2-trichloro-1-[1-(4-fluorophenyl)-3-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]ethanol
SMILESCC(C)c1c(C(O)C(Cl)(Cl)Cl)c(-c2ccc(F)cc2)c2n1CCCC2
InChIInChI=1S/C19H21Cl3FNO/c1-11(2)17-16(18(25)19(20,21)22)15(12-6-8-13(23)9-7-12)14-5-3-4-10-24(14)17/h6-9,11,18,25H,3-5,10H2,1-2H3
InChIKeyRCMQLJCDPMUMNK-UHFFFAOYSA-N
XLogP6.16
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.74
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(3S)-4-[2-[1-(4-fluorophenyl)-3-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]ethynyl-hydroxyphosphoryl]-3-hydroxybutanoic acid
CID 15177246
methyl 2-(4-fluorophenyl)-1-phenyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate
CID 22335623
5-bromo-6-(4-fluorophenyl)-7-methyl-2,3-dihydro-1H-pyrrolizine
CID 22335608
2-(1,2-diphenyl-6,7-dihydro-5H-pyrrolizin-3-yl)propanoic acid
CID 14855731
[2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[1-(4-fluorophenyl)-3-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]prop-2-ynoxy]-oxophosphanium
CID 19892493
1-[6-(4-fluorophenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone
CID 4637582
N-(2-chlorophenyl)-6-(4-fluorophenyl)-2-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 34638246
2,6-bis(4-fluorophenyl)-N-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 34638407
5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-yl-1-(2-pyrrolidin-1-ylethyl)pyrrole-3-carboxamide
CID 11956451
1-[2-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]propan-1-one
CID 2003638
10-propan-2-yl-6,7,8,9-tetrahydropyrido[1,2-a]indole
CID 58315233
6-(4-fluorophenyl)-2-(4-methoxyphenyl)-N-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 2036361

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-1-[1-(4-fluorophenyl)-3-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]ethanol?
The IUPAC name of 2,2,2-trichloro-1-[1-(4-fluorophenyl)-3-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]ethanol (CID 19892485) is 2,2,2-trichloro-1-[1-(4-fluorophenyl)-3-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]ethanol.
What is the SMILES notation for 2,2,2-trichloro-1-[1-(4-fluorophenyl)-3-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]ethanol?
The canonical SMILES for 2,2,2-trichloro-1-[1-(4-fluorophenyl)-3-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]ethanol is CC(C)c1c(C(O)C(Cl)(Cl)Cl)c(-c2ccc(F)cc2)c2n1CCCC2.
What is the InChIKey of 2,2,2-trichloro-1-[1-(4-fluorophenyl)-3-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]ethanol?
The InChIKey is RCMQLJCDPMUMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl3FNO/c1-11(2)17-16(18(25)19(20,21)22)15(12-6-8-13(23)9-7-12)14-5-3-4-10-24(14)17/h6-9,11,18,25H,3-5,10H2,1-2H3.
What are the key properties of 2,2,2-trichloro-1-[1-(4-fluorophenyl)-3-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]ethanol?
2,2,2-trichloro-1-[1-(4-fluorophenyl)-3-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]ethanol has a molecular weight of 404.74 g/mol, XLogP of 6.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-1-[1-(4-fluorophenyl)-3-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]ethanol is sourced from PubChem (CID 19892485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).