1-[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropane-1-carboxylic acid

C17H12F4O2 — CID 10471478

IUPAC1-[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(-c3ccc(C(F)(F)F)cc3)c(F)c2)CC1
InChIInChI=1S/C17H12F4O2/c18-14-9-12(16(7-8-16)15(22)23)5-6-13(14)10-1-3-11(4-2-10)17(19,20)21/h1-6,9H,7-8H2,(H,22,23)
InChIKeySTSYUQWYKFKDNG-UHFFFAOYSA-N
MW324.27 g/mol
LogP4.63
Rot. Bonds3

About 1-[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 10471478) has the molecular formula C17H12F4O2 and a molecular weight of 324.27 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID10471478
Molecular FormulaC17H12F4O2
Molecular Weight324.27 g/mol
Exact Mass324.08
IUPAC Name1-[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(-c3ccc(C(F)(F)F)cc3)c(F)c2)CC1
InChIInChI=1S/C17H12F4O2/c18-14-9-12(16(7-8-16)15(22)23)5-6-13(14)10-1-3-11(4-2-10)17(19,20)21/h1-6,9H,7-8H2,(H,22,23)
InChIKeySTSYUQWYKFKDNG-UHFFFAOYSA-N
XLogP4.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.27
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 10471478) is 1-[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropane-1-carboxylic acid is O=C(O)C1(c2ccc(-c3ccc(C(F)(F)F)cc3)c(F)c2)CC1.
What is the InChIKey of 1-[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is STSYUQWYKFKDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4O2/c18-14-9-12(16(7-8-16)15(22)23)5-6-13(14)10-1-3-11(4-2-10)17(19,20)21/h1-6,9H,7-8H2,(H,22,23).
What are the key properties of 1-[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 324.27 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 10471478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).