ethane;5-(hydroxymethyl)-2-methylbenzonitrile;[2-methoxy-4-(trifluoromethyl)phenyl]methanol

C20H24F3NO3 — CID 176999814

IUPACethane;5-(hydroxymethyl)-2-methylbenzonitrile;[2-methoxy-4-(trifluoromethyl)phenyl]methanol
SMILESCC.COc1cc(C(F)(F)F)ccc1CO.Cc1ccc(CO)cc1C#N
InChIInChI=1S/C9H9F3O2.C9H9NO.C2H6/c1-14-8-4-7(9(10,11)12)3-2-6(8)5-13;1-7-2-3-8(6-11)4-9(7)5-10;1-2/h2-4,13H,5H2,1H3;2-4,11H,6H2,1H3;1-2H3
InChIKeyPXXQTOQSGNSNKP-UHFFFAOYSA-N
MW383.41 g/mol
LogP4.59
Rot. Bonds3

About ethane;5-(hydroxymethyl)-2-methylbenzonitrile;[2-methoxy-4-(trifluoromethyl)phenyl]methanol

ethane;5-(hydroxymethyl)-2-methylbenzonitrile;[2-methoxy-4-(trifluoromethyl)phenyl]methanol (PubChem CID 176999814) has the molecular formula C20H24F3NO3 and a molecular weight of 383.41 g/mol. Its IUPAC name is ethane;5-(hydroxymethyl)-2-methylbenzonitrile;[2-methoxy-4-(trifluoromethyl)phenyl]methanol.

Molecular Properties

Compound Nameethane;5-(hydroxymethyl)-2-methylbenzonitrile;[2-methoxy-4-(trifluoromethyl)phenyl]methanol
PubChem CID176999814
Molecular FormulaC20H24F3NO3
Molecular Weight383.41 g/mol
Exact Mass383.17
IUPAC Nameethane;5-(hydroxymethyl)-2-methylbenzonitrile;[2-methoxy-4-(trifluoromethyl)phenyl]methanol
SMILESCC.COc1cc(C(F)(F)F)ccc1CO.Cc1ccc(CO)cc1C#N
InChIInChI=1S/C9H9F3O2.C9H9NO.C2H6/c1-14-8-4-7(9(10,11)12)3-2-6(8)5-13;1-7-2-3-8(6-11)4-9(7)5-10;1-2/h2-4,13H,5H2,1H3;2-4,11H,6H2,1H3;1-2H3
InChIKeyPXXQTOQSGNSNKP-UHFFFAOYSA-N
XLogP4.59
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethane;5-(hydroxymethyl)-2-methylbenzonitrile;[2-methoxy-4-(trifluoromethyl)phenyl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;5-(hydroxymethyl)-2-methylbenzonitrile;[2-methoxy-4-(trifluoromethyl)phenyl]methanol?
The IUPAC name of ethane;5-(hydroxymethyl)-2-methylbenzonitrile;[2-methoxy-4-(trifluoromethyl)phenyl]methanol (CID 176999814) is ethane;5-(hydroxymethyl)-2-methylbenzonitrile;[2-methoxy-4-(trifluoromethyl)phenyl]methanol.
What is the SMILES notation for ethane;5-(hydroxymethyl)-2-methylbenzonitrile;[2-methoxy-4-(trifluoromethyl)phenyl]methanol?
The canonical SMILES for ethane;5-(hydroxymethyl)-2-methylbenzonitrile;[2-methoxy-4-(trifluoromethyl)phenyl]methanol is CC.COc1cc(C(F)(F)F)ccc1CO.Cc1ccc(CO)cc1C#N.
What is the InChIKey of ethane;5-(hydroxymethyl)-2-methylbenzonitrile;[2-methoxy-4-(trifluoromethyl)phenyl]methanol?
The InChIKey is PXXQTOQSGNSNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O2.C9H9NO.C2H6/c1-14-8-4-7(9(10,11)12)3-2-6(8)5-13;1-7-2-3-8(6-11)4-9(7)5-10;1-2/h2-4,13H,5H2,1H3;2-4,11H,6H2,1H3;1-2H3.
What are the key properties of ethane;5-(hydroxymethyl)-2-methylbenzonitrile;[2-methoxy-4-(trifluoromethyl)phenyl]methanol?
ethane;5-(hydroxymethyl)-2-methylbenzonitrile;[2-methoxy-4-(trifluoromethyl)phenyl]methanol has a molecular weight of 383.41 g/mol, XLogP of 4.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-(hydroxymethyl)-2-methylbenzonitrile;[2-methoxy-4-(trifluoromethyl)phenyl]methanol is sourced from PubChem (CID 176999814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).