trans-(1S,2R)-1-methyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid

C12H11F3O2 — CID 165456562

IUPACtrans-(1S,2R)-1-methyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
SMILESC[C@]1(C(=O)O)C[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H11F3O2/c1-11(10(16)17)6-9(11)7-2-4-8(5-3-7)12(13,14)15/h2-5,9H,6H2,1H3,(H,16,17)/t9-,11+/m1/s1
InChIKeyRKJSSLPPXGBCCR-KOLCDFICSA-N
MW244.21 g/mol
LogP3.28
Rot. Bonds2

About trans-(1S,2R)-1-methyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid

trans-(1S,2R)-1-methyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 165456562) has the molecular formula C12H11F3O2 and a molecular weight of 244.21 g/mol. Its IUPAC name is trans-(1S,2R)-1-methyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-1-methyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
PubChem CID165456562
Molecular FormulaC12H11F3O2
Molecular Weight244.21 g/mol
Exact Mass244.07
IUPAC Nametrans-(1S,2R)-1-methyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
SMILESC[C@]1(C(=O)O)C[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H11F3O2/c1-11(10(16)17)6-9(11)7-2-4-8(5-3-7)12(13,14)15/h2-5,9H,6H2,1H3,(H,16,17)/t9-,11+/m1/s1
InChIKeyRKJSSLPPXGBCCR-KOLCDFICSA-N
XLogP3.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-1-methyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-1-methyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid (CID 165456562) is trans-(1S,2R)-1-methyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-1-methyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-1-methyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid is C[C@]1(C(=O)O)C[C@@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of trans-(1S,2R)-1-methyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is RKJSSLPPXGBCCR-KOLCDFICSA-N. The full InChI is InChI=1S/C12H11F3O2/c1-11(10(16)17)6-9(11)7-2-4-8(5-3-7)12(13,14)15/h2-5,9H,6H2,1H3,(H,16,17)/t9-,11+/m1/s1.
What are the key properties of trans-(1S,2R)-1-methyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
trans-(1S,2R)-1-methyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 244.21 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-1-methyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 165456562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).