2-[2-[2-methyl-4-(trifluoromethyl)phenyl]piperidin-1-yl]acetic acid

C15H18F3NO2 — CID 174644966

IUPAC2-[2-[2-methyl-4-(trifluoromethyl)phenyl]piperidin-1-yl]acetic acid
SMILESCc1cc(C(F)(F)F)ccc1C1CCCCN1CC(=O)O
InChIInChI=1S/C15H18F3NO2/c1-10-8-11(15(16,17)18)5-6-12(10)13-4-2-3-7-19(13)9-14(20)21/h5-6,8,13H,2-4,7,9H2,1H3,(H,20,21)
InChIKeyDMMAAUYTPWRFKK-UHFFFAOYSA-N
MW301.31 g/mol
LogP3.63
Rot. Bonds3

About 2-[2-[2-methyl-4-(trifluoromethyl)phenyl]piperidin-1-yl]acetic acid

2-[2-[2-methyl-4-(trifluoromethyl)phenyl]piperidin-1-yl]acetic acid (PubChem CID 174644966) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is 2-[2-[2-methyl-4-(trifluoromethyl)phenyl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-methyl-4-(trifluoromethyl)phenyl]piperidin-1-yl]acetic acid
PubChem CID174644966
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name2-[2-[2-methyl-4-(trifluoromethyl)phenyl]piperidin-1-yl]acetic acid
SMILESCc1cc(C(F)(F)F)ccc1C1CCCCN1CC(=O)O
InChIInChI=1S/C15H18F3NO2/c1-10-8-11(15(16,17)18)5-6-12(10)13-4-2-3-7-19(13)9-14(20)21/h5-6,8,13H,2-4,7,9H2,1H3,(H,20,21)
InChIKeyDMMAAUYTPWRFKK-UHFFFAOYSA-N
XLogP3.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-methyl-4-(trifluoromethyl)phenyl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[2-[2-methyl-4-(trifluoromethyl)phenyl]piperidin-1-yl]acetic acid (CID 174644966) is 2-[2-[2-methyl-4-(trifluoromethyl)phenyl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-methyl-4-(trifluoromethyl)phenyl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[2-[2-methyl-4-(trifluoromethyl)phenyl]piperidin-1-yl]acetic acid is Cc1cc(C(F)(F)F)ccc1C1CCCCN1CC(=O)O.
What is the InChIKey of 2-[2-[2-methyl-4-(trifluoromethyl)phenyl]piperidin-1-yl]acetic acid?
The InChIKey is DMMAAUYTPWRFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-10-8-11(15(16,17)18)5-6-12(10)13-4-2-3-7-19(13)9-14(20)21/h5-6,8,13H,2-4,7,9H2,1H3,(H,20,21).
What are the key properties of 2-[2-[2-methyl-4-(trifluoromethyl)phenyl]piperidin-1-yl]acetic acid?
2-[2-[2-methyl-4-(trifluoromethyl)phenyl]piperidin-1-yl]acetic acid has a molecular weight of 301.31 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-methyl-4-(trifluoromethyl)phenyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 174644966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).