1-[3-methoxy-5-[4-(trifluoromethyl)phenyl]phenyl]cyclobutane-1-carboxylic acid

C19H17F3O3 — CID 42601467

IUPAC1-[3-methoxy-5-[4-(trifluoromethyl)phenyl]phenyl]cyclobutane-1-carboxylic acid
SMILESCOc1cc(-c2ccc(C(F)(F)F)cc2)cc(C2(C(=O)O)CCC2)c1
InChIInChI=1S/C19H17F3O3/c1-25-16-10-13(12-3-5-14(6-4-12)19(20,21)22)9-15(11-16)18(17(23)24)7-2-8-18/h3-6,9-11H,2,7-8H2,1H3,(H,23,24)
InChIKeyPHPMRVYHGJJVHG-UHFFFAOYSA-N
MW350.34 g/mol
LogP4.89
Rot. Bonds4

About 1-[3-methoxy-5-[4-(trifluoromethyl)phenyl]phenyl]cyclobutane-1-carboxylic acid

1-[3-methoxy-5-[4-(trifluoromethyl)phenyl]phenyl]cyclobutane-1-carboxylic acid (PubChem CID 42601467) has the molecular formula C19H17F3O3 and a molecular weight of 350.34 g/mol. Its IUPAC name is 1-[3-methoxy-5-[4-(trifluoromethyl)phenyl]phenyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-methoxy-5-[4-(trifluoromethyl)phenyl]phenyl]cyclobutane-1-carboxylic acid
PubChem CID42601467
Molecular FormulaC19H17F3O3
Molecular Weight350.34 g/mol
Exact Mass350.11
IUPAC Name1-[3-methoxy-5-[4-(trifluoromethyl)phenyl]phenyl]cyclobutane-1-carboxylic acid
SMILESCOc1cc(-c2ccc(C(F)(F)F)cc2)cc(C2(C(=O)O)CCC2)c1
InChIInChI=1S/C19H17F3O3/c1-25-16-10-13(12-3-5-14(6-4-12)19(20,21)22)9-15(11-16)18(17(23)24)7-2-8-18/h3-6,9-11H,2,7-8H2,1H3,(H,23,24)
InChIKeyPHPMRVYHGJJVHG-UHFFFAOYSA-N
XLogP4.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-5-[4-(trifluoromethyl)phenyl]phenyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[3-methoxy-5-[4-(trifluoromethyl)phenyl]phenyl]cyclobutane-1-carboxylic acid (CID 42601467) is 1-[3-methoxy-5-[4-(trifluoromethyl)phenyl]phenyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[3-methoxy-5-[4-(trifluoromethyl)phenyl]phenyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[3-methoxy-5-[4-(trifluoromethyl)phenyl]phenyl]cyclobutane-1-carboxylic acid is COc1cc(-c2ccc(C(F)(F)F)cc2)cc(C2(C(=O)O)CCC2)c1.
What is the InChIKey of 1-[3-methoxy-5-[4-(trifluoromethyl)phenyl]phenyl]cyclobutane-1-carboxylic acid?
The InChIKey is PHPMRVYHGJJVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3O3/c1-25-16-10-13(12-3-5-14(6-4-12)19(20,21)22)9-15(11-16)18(17(23)24)7-2-8-18/h3-6,9-11H,2,7-8H2,1H3,(H,23,24).
What are the key properties of 1-[3-methoxy-5-[4-(trifluoromethyl)phenyl]phenyl]cyclobutane-1-carboxylic acid?
1-[3-methoxy-5-[4-(trifluoromethyl)phenyl]phenyl]cyclobutane-1-carboxylic acid has a molecular weight of 350.34 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-5-[4-(trifluoromethyl)phenyl]phenyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 42601467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).