1-(4-chloro-2-methylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol

C20H25ClFN2O2+ — CID 4750454

IUPAC1-(4-chloro-2-methylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
SMILESCc1cc(Cl)ccc1OCC(O)C[NH+]1CCN(c2ccccc2F)CC1
InChIInChI=1S/C20H24ClFN2O2/c1-15-12-16(21)6-7-20(15)26-14-17(25)13-23-8-10-24(11-9-23)19-5-3-2-4-18(19)22/h2-7,12,17,25H,8-11,13-14H2,1H3/p+1
InChIKeyGMLFZKXNMRXTJK-UHFFFAOYSA-O
MW379.88 g/mol
LogP1.93
Rot. Bonds6

About 1-(4-chloro-2-methylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol

1-(4-chloro-2-methylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol (PubChem CID 4750454) has the molecular formula C20H25ClFN2O2+ and a molecular weight of 379.88 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
PubChem CID4750454
Molecular FormulaC20H25ClFN2O2+
Molecular Weight379.88 g/mol
Exact Mass379.16
IUPAC Name1-(4-chloro-2-methylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
SMILESCc1cc(Cl)ccc1OCC(O)C[NH+]1CCN(c2ccccc2F)CC1
InChIInChI=1S/C20H24ClFN2O2/c1-15-12-16(21)6-7-20(15)26-14-17(25)13-23-8-10-24(11-9-23)19-5-3-2-4-18(19)22/h2-7,12,17,25H,8-11,13-14H2,1H3/p+1
InChIKeyGMLFZKXNMRXTJK-UHFFFAOYSA-O
XLogP1.93
TPSA37.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.88
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-(2-tert-butylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6959952
1-(3,5-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 4750450
(2R)-1-(2,4-dichlorophenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7111244
(2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-(4-methoxyphenoxy)propan-2-ol
CID 6960306
(2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 6981428
(2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 7390288
(2R)-1-(2,4-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 1036651
(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 6989007
(2R)-1-(3-ethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 8890798
(2R)-1-(4-chloro-2-methylphenoxy)-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol
CID 6948220
1-[4-[(2S)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 7273354
1-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-3-propan-2-yloxypropan-2-ol
CID 4744349

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol?
The IUPAC name of 1-(4-chloro-2-methylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol (CID 4750454) is 1-(4-chloro-2-methylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol.
What is the SMILES notation for 1-(4-chloro-2-methylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol?
The canonical SMILES for 1-(4-chloro-2-methylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol is Cc1cc(Cl)ccc1OCC(O)C[NH+]1CCN(c2ccccc2F)CC1.
What is the InChIKey of 1-(4-chloro-2-methylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol?
The InChIKey is GMLFZKXNMRXTJK-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24ClFN2O2/c1-15-12-16(21)6-7-20(15)26-14-17(25)13-23-8-10-24(11-9-23)19-5-3-2-4-18(19)22/h2-7,12,17,25H,8-11,13-14H2,1H3/p+1.
What are the key properties of 1-(4-chloro-2-methylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol?
1-(4-chloro-2-methylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol has a molecular weight of 379.88 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol is sourced from PubChem (CID 4750454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).