4-chloro-1-[3-methoxy-4-(trifluoromethyl)phenyl]butane-1,2-diol

C12H14ClF3O3 — CID 171894675

IUPAC4-chloro-1-[3-methoxy-4-(trifluoromethyl)phenyl]butane-1,2-diol
SMILESCOc1cc(C(O)C(O)CCCl)ccc1C(F)(F)F
InChIInChI=1S/C12H14ClF3O3/c1-19-10-6-7(11(18)9(17)4-5-13)2-3-8(10)12(14,15)16/h2-3,6,9,11,17-18H,4-5H2,1H3
InChIKeyOWHXLZRNSMTJCR-UHFFFAOYSA-N
MW298.69 g/mol
LogP2.74
Rot. Bonds5

About 4-chloro-1-[3-methoxy-4-(trifluoromethyl)phenyl]butane-1,2-diol

4-chloro-1-[3-methoxy-4-(trifluoromethyl)phenyl]butane-1,2-diol (PubChem CID 171894675) has the molecular formula C12H14ClF3O3 and a molecular weight of 298.69 g/mol. Its IUPAC name is 4-chloro-1-[3-methoxy-4-(trifluoromethyl)phenyl]butane-1,2-diol.

Molecular Properties

Compound Name4-chloro-1-[3-methoxy-4-(trifluoromethyl)phenyl]butane-1,2-diol
PubChem CID171894675
Molecular FormulaC12H14ClF3O3
Molecular Weight298.69 g/mol
Exact Mass298.06
IUPAC Name4-chloro-1-[3-methoxy-4-(trifluoromethyl)phenyl]butane-1,2-diol
SMILESCOc1cc(C(O)C(O)CCCl)ccc1C(F)(F)F
InChIInChI=1S/C12H14ClF3O3/c1-19-10-6-7(11(18)9(17)4-5-13)2-3-8(10)12(14,15)16/h2-3,6,9,11,17-18H,4-5H2,1H3
InChIKeyOWHXLZRNSMTJCR-UHFFFAOYSA-N
XLogP2.74
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.69
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-[3-methoxy-4-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171892884
4-chloro-1-(4-chloro-3-methoxyphenyl)butane-1,2-diol
CID 171893697
1-[4-methoxy-3-(trifluoromethyl)phenyl]butane-1,2,4-triol
CID 171873170
3-bromo-1-[4-methoxy-3-(trifluoromethyl)phenyl]propane-1,2-diol
CID 171860852
4-chloro-1-(6-methoxynaphthalen-2-yl)butane-1,2-diol
CID 171894610
4-chloro-1-[4-(chloromethyl)-3-fluorophenyl]butane-1,2-diol
CID 171893650
4-bromo-1-(4-chloro-3-methoxyphenyl)butane-1,2-diol
CID 171891906
4-chloro-1-[3-(trifluoromethoxy)phenyl]butane-1,2-diol
CID 171894388
1-[3-chloro-4-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890745
1-(4-hydroxy-3-methoxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873963
4-(methylamino)-1-[3-methyl-4-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171890727
1-[3-chloro-4-(trifluoromethyl)phenyl]propane-1,2,3-triol
CID 170818368

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[3-methoxy-4-(trifluoromethyl)phenyl]butane-1,2-diol?
The IUPAC name of 4-chloro-1-[3-methoxy-4-(trifluoromethyl)phenyl]butane-1,2-diol (CID 171894675) is 4-chloro-1-[3-methoxy-4-(trifluoromethyl)phenyl]butane-1,2-diol.
What is the SMILES notation for 4-chloro-1-[3-methoxy-4-(trifluoromethyl)phenyl]butane-1,2-diol?
The canonical SMILES for 4-chloro-1-[3-methoxy-4-(trifluoromethyl)phenyl]butane-1,2-diol is COc1cc(C(O)C(O)CCCl)ccc1C(F)(F)F.
What is the InChIKey of 4-chloro-1-[3-methoxy-4-(trifluoromethyl)phenyl]butane-1,2-diol?
The InChIKey is OWHXLZRNSMTJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3O3/c1-19-10-6-7(11(18)9(17)4-5-13)2-3-8(10)12(14,15)16/h2-3,6,9,11,17-18H,4-5H2,1H3.
What are the key properties of 4-chloro-1-[3-methoxy-4-(trifluoromethyl)phenyl]butane-1,2-diol?
4-chloro-1-[3-methoxy-4-(trifluoromethyl)phenyl]butane-1,2-diol has a molecular weight of 298.69 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[3-methoxy-4-(trifluoromethyl)phenyl]butane-1,2-diol is sourced from PubChem (CID 171894675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).