1-[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]ethane-1,2-diol

C14H18Cl2FNO2 — CID 138378455

IUPAC1-[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]ethane-1,2-diol
SMILESOCC(O)C1CCN(Cc2cc(F)c(Cl)cc2Cl)CC1
InChIInChI=1S/C14H18Cl2FNO2/c15-11-6-12(16)13(17)5-10(11)7-18-3-1-9(2-4-18)14(20)8-19/h5-6,9,14,19-20H,1-4,7-8H2
InChIKeyFKFXVWGDTQSBMD-UHFFFAOYSA-N
MW322.21 g/mol
LogP2.70
Rot. Bonds4

About 1-[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]ethane-1,2-diol

1-[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]ethane-1,2-diol (PubChem CID 138378455) has the molecular formula C14H18Cl2FNO2 and a molecular weight of 322.21 g/mol. Its IUPAC name is 1-[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]ethane-1,2-diol
PubChem CID138378455
Molecular FormulaC14H18Cl2FNO2
Molecular Weight322.21 g/mol
Exact Mass321.07
IUPAC Name1-[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]ethane-1,2-diol
SMILESOCC(O)C1CCN(Cc2cc(F)c(Cl)cc2Cl)CC1
InChIInChI=1S/C14H18Cl2FNO2/c15-11-6-12(16)13(17)5-10(11)7-18-3-1-9(2-4-18)14(20)8-19/h5-6,9,14,19-20H,1-4,7-8H2
InChIKeyFKFXVWGDTQSBMD-UHFFFAOYSA-N
XLogP2.70
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-(1-methylimidazol-2-yl)methanol
CID 77078802
1-[1-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]piperidin-4-yl]ethane-1,2-diol
CID 137341336
1-[1-[(2-chloro-4-methoxyphenyl)methyl]piperidin-4-yl]ethanol
CID 111824353
(2,4-dichloro-5-fluorophenyl)methanol
CID 2774017
1-[1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl]ethane-1,2-diol
CID 137338112
(4-chloro-2,5-difluorophenyl)-cyclobutylmethanol
CID 115837947
4-[(4-chloro-2,5-difluorophenyl)methyl]morpholine
CID 59543863
1-[1-[(2,5-dichlorophenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride
CID 119920676
1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]ethanamine
CID 114851225
1-(4-chloro-2,5-difluorophenyl)butan-1-ol
CID 115780952
[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methanol
CID 114858032
4-fluoro-3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzonitrile
CID 103657062

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]ethane-1,2-diol?
The IUPAC name of 1-[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]ethane-1,2-diol (CID 138378455) is 1-[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]ethane-1,2-diol?
The canonical SMILES for 1-[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]ethane-1,2-diol is OCC(O)C1CCN(Cc2cc(F)c(Cl)cc2Cl)CC1.
What is the InChIKey of 1-[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]ethane-1,2-diol?
The InChIKey is FKFXVWGDTQSBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2FNO2/c15-11-6-12(16)13(17)5-10(11)7-18-3-1-9(2-4-18)14(20)8-19/h5-6,9,14,19-20H,1-4,7-8H2.
What are the key properties of 1-[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]ethane-1,2-diol?
1-[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]ethane-1,2-diol has a molecular weight of 322.21 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]ethane-1,2-diol is sourced from PubChem (CID 138378455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).