[4-chloro-3-methoxy-2,5-bis(2,2,2-trifluoroethyl)phenyl]methanediol

C12H11ClF6O3 — CID 19612257

IUPAC[4-chloro-3-methoxy-2,5-bis(2,2,2-trifluoroethyl)phenyl]methanediol
SMILESCOc1c(Cl)c(CC(F)(F)F)cc(C(O)O)c1CC(F)(F)F
InChIInChI=1S/C12H11ClF6O3/c1-22-9-7(4-12(17,18)19)6(10(20)21)2-5(8(9)13)3-11(14,15)16/h2,10,20-21H,3-4H2,1H3
InChIKeyPJMUDNZOMCHYGG-UHFFFAOYSA-N
MW352.66 g/mol
LogP3.54
Rot. Bonds4

About [4-chloro-3-methoxy-2,5-bis(2,2,2-trifluoroethyl)phenyl]methanediol

[4-chloro-3-methoxy-2,5-bis(2,2,2-trifluoroethyl)phenyl]methanediol (PubChem CID 19612257) has the molecular formula C12H11ClF6O3 and a molecular weight of 352.66 g/mol. Its IUPAC name is [4-chloro-3-methoxy-2,5-bis(2,2,2-trifluoroethyl)phenyl]methanediol.

Molecular Properties

Compound Name[4-chloro-3-methoxy-2,5-bis(2,2,2-trifluoroethyl)phenyl]methanediol
PubChem CID19612257
Molecular FormulaC12H11ClF6O3
Molecular Weight352.66 g/mol
Exact Mass352.03
IUPAC Name[4-chloro-3-methoxy-2,5-bis(2,2,2-trifluoroethyl)phenyl]methanediol
SMILESCOc1c(Cl)c(CC(F)(F)F)cc(C(O)O)c1CC(F)(F)F
InChIInChI=1S/C12H11ClF6O3/c1-22-9-7(4-12(17,18)19)6(10(20)21)2-5(8(9)13)3-11(14,15)16/h2,10,20-21H,3-4H2,1H3
InChIKeyPJMUDNZOMCHYGG-UHFFFAOYSA-N
XLogP3.54
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.66
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-methoxy-2,5-bis(2,2,2-trifluoroethyl)phenyl]methanediol?
The IUPAC name of [4-chloro-3-methoxy-2,5-bis(2,2,2-trifluoroethyl)phenyl]methanediol (CID 19612257) is [4-chloro-3-methoxy-2,5-bis(2,2,2-trifluoroethyl)phenyl]methanediol.
What is the SMILES notation for [4-chloro-3-methoxy-2,5-bis(2,2,2-trifluoroethyl)phenyl]methanediol?
The canonical SMILES for [4-chloro-3-methoxy-2,5-bis(2,2,2-trifluoroethyl)phenyl]methanediol is COc1c(Cl)c(CC(F)(F)F)cc(C(O)O)c1CC(F)(F)F.
What is the InChIKey of [4-chloro-3-methoxy-2,5-bis(2,2,2-trifluoroethyl)phenyl]methanediol?
The InChIKey is PJMUDNZOMCHYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF6O3/c1-22-9-7(4-12(17,18)19)6(10(20)21)2-5(8(9)13)3-11(14,15)16/h2,10,20-21H,3-4H2,1H3.
What are the key properties of [4-chloro-3-methoxy-2,5-bis(2,2,2-trifluoroethyl)phenyl]methanediol?
[4-chloro-3-methoxy-2,5-bis(2,2,2-trifluoroethyl)phenyl]methanediol has a molecular weight of 352.66 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-methoxy-2,5-bis(2,2,2-trifluoroethyl)phenyl]methanediol is sourced from PubChem (CID 19612257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).