3-[(3-chloro-4-fluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol

C12H14ClFO3 — CID 142419572

IUPAC3-[(3-chloro-4-fluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol
SMILESOC1CCC(C(O)c2ccc(F)c(Cl)c2)C1O
InChIInChI=1S/C12H14ClFO3/c13-8-5-6(1-3-9(8)14)11(16)7-2-4-10(15)12(7)17/h1,3,5,7,10-12,15-17H,2,4H2
InChIKeyYBMXZFKAMMRORG-UHFFFAOYSA-N
MW260.69 g/mol
LogP1.64
Rot. Bonds2

About 3-[(3-chloro-4-fluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol

3-[(3-chloro-4-fluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol (PubChem CID 142419572) has the molecular formula C12H14ClFO3 and a molecular weight of 260.69 g/mol. Its IUPAC name is 3-[(3-chloro-4-fluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol.

Molecular Properties

Compound Name3-[(3-chloro-4-fluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol
PubChem CID142419572
Molecular FormulaC12H14ClFO3
Molecular Weight260.69 g/mol
Exact Mass260.06
IUPAC Name3-[(3-chloro-4-fluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol
SMILESOC1CCC(C(O)c2ccc(F)c(Cl)c2)C1O
InChIInChI=1S/C12H14ClFO3/c13-8-5-6(1-3-9(8)14)11(16)7-2-4-10(15)12(7)17/h1,3,5,7,10-12,15-17H,2,4H2
InChIKeyYBMXZFKAMMRORG-UHFFFAOYSA-N
XLogP1.64
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.69
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

azepan-2-yl-(3-chloro-4-fluorophenyl)methanol
CID 81155319
(1S)-3-amino-1-(3-chloro-4-fluorophenyl)propan-1-ol
CID 96845808
(3-chloro-4-fluorophenyl)-(4-cyclopropyloxyphenyl)methanol
CID 114518680
(3R,4S)-4-(3-chloro-4-fluorophenyl)-3,4-dihydroxybutan-2-one
CID 101434989
(3-chloro-4-fluorophenyl)-methoxymethanol
CID 175241908
(1S)-2-bromo-1-(3-chloro-4-fluorophenyl)ethanol
CID 83001730
(3-chloro-4-fluorophenyl)-(4-propan-2-ylphenyl)methanol
CID 63094658
4-(3-chloro-4-fluorophenyl)-3-methylpentan-2-one
CID 123846635
3-(3-chloro-4-fluorophenyl)-3-hydroxypropanal
CID 114795328
1-(3-chloro-4-fluorophenyl)-3-(oxolan-2-yl)propan-1-ol
CID 65167485
(S)-(3-chloro-4-fluorophenyl)-(furan-2-yl)methanol
CID 95256736
(3-chloro-4-fluorophenyl)-cyclohexylmethanamine
CID 63093302

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-fluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol?
The IUPAC name of 3-[(3-chloro-4-fluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol (CID 142419572) is 3-[(3-chloro-4-fluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol.
What is the SMILES notation for 3-[(3-chloro-4-fluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol?
The canonical SMILES for 3-[(3-chloro-4-fluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol is OC1CCC(C(O)c2ccc(F)c(Cl)c2)C1O.
What is the InChIKey of 3-[(3-chloro-4-fluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol?
The InChIKey is YBMXZFKAMMRORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO3/c13-8-5-6(1-3-9(8)14)11(16)7-2-4-10(15)12(7)17/h1,3,5,7,10-12,15-17H,2,4H2.
What are the key properties of 3-[(3-chloro-4-fluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol?
3-[(3-chloro-4-fluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol has a molecular weight of 260.69 g/mol, XLogP of 1.64, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-fluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol is sourced from PubChem (CID 142419572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).