(1S)-1-(2-fluorophenyl)-2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]ethanol

C19H24FN2O+ — CID 53350238

IUPAC(1S)-1-(2-fluorophenyl)-2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]ethanol
SMILESCc1cccc(N2CC[NH+](C[C@@H](O)c3ccccc3F)CC2)c1
InChIInChI=1S/C19H23FN2O/c1-15-5-4-6-16(13-15)22-11-9-21(10-12-22)14-19(23)17-7-2-3-8-18(17)20/h2-8,13,19,23H,9-12,14H2,1H3/p+1/t19-/m1/s1
InChIKeyIYDUOKKAIDSDKG-LJQANCHMSA-O
MW315.41 g/mol
LogP1.57
Rot. Bonds4

About (1S)-1-(2-fluorophenyl)-2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]ethanol

(1S)-1-(2-fluorophenyl)-2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]ethanol (PubChem CID 53350238) has the molecular formula C19H24FN2O+ and a molecular weight of 315.41 g/mol. Its IUPAC name is (1S)-1-(2-fluorophenyl)-2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-(2-fluorophenyl)-2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]ethanol
PubChem CID53350238
Molecular FormulaC19H24FN2O+
Molecular Weight315.41 g/mol
Exact Mass315.19
IUPAC Name(1S)-1-(2-fluorophenyl)-2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]ethanol
SMILESCc1cccc(N2CC[NH+](C[C@@H](O)c3ccccc3F)CC2)c1
InChIInChI=1S/C19H23FN2O/c1-15-5-4-6-16(13-15)22-11-9-21(10-12-22)14-19(23)17-7-2-3-8-18(17)20/h2-8,13,19,23H,9-12,14H2,1H3/p+1/t19-/m1/s1
InChIKeyIYDUOKKAIDSDKG-LJQANCHMSA-O
XLogP1.57
TPSA27.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-fluorophenyl)-2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]ethanol?
The IUPAC name of (1S)-1-(2-fluorophenyl)-2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]ethanol (CID 53350238) is (1S)-1-(2-fluorophenyl)-2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]ethanol.
What is the SMILES notation for (1S)-1-(2-fluorophenyl)-2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]ethanol?
The canonical SMILES for (1S)-1-(2-fluorophenyl)-2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]ethanol is Cc1cccc(N2CC[NH+](C[C@@H](O)c3ccccc3F)CC2)c1.
What is the InChIKey of (1S)-1-(2-fluorophenyl)-2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]ethanol?
The InChIKey is IYDUOKKAIDSDKG-LJQANCHMSA-O. The full InChI is InChI=1S/C19H23FN2O/c1-15-5-4-6-16(13-15)22-11-9-21(10-12-22)14-19(23)17-7-2-3-8-18(17)20/h2-8,13,19,23H,9-12,14H2,1H3/p+1/t19-/m1/s1.
What are the key properties of (1S)-1-(2-fluorophenyl)-2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]ethanol?
(1S)-1-(2-fluorophenyl)-2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]ethanol has a molecular weight of 315.41 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-fluorophenyl)-2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]ethanol is sourced from PubChem (CID 53350238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).