(4R,6R)-6-[4-chloro-3-(trifluoromethyl)phenyl]-4,6-dimethylcyclohexene-1-carboxylic acid

C16H16ClF3O2 — CID 44612589

IUPAC(4R,6R)-6-[4-chloro-3-(trifluoromethyl)phenyl]-4,6-dimethylcyclohexene-1-carboxylic acid
SMILESC[C@@H]1CC=C(C(=O)O)[C@@](C)(c2ccc(Cl)c(C(F)(F)F)c2)C1
InChIInChI=1S/C16H16ClF3O2/c1-9-3-5-11(14(21)22)15(2,8-9)10-4-6-13(17)12(7-10)16(18,19)20/h4-7,9H,3,8H2,1-2H3,(H,21,22)/t9-,15-/m1/s1
InChIKeyDHXALSJOFDCOHZ-RFAUZJTJSA-N
MW332.75 g/mol
LogP5.06
Rot. Bonds2

About (4R,6R)-6-[4-chloro-3-(trifluoromethyl)phenyl]-4,6-dimethylcyclohexene-1-carboxylic acid

(4R,6R)-6-[4-chloro-3-(trifluoromethyl)phenyl]-4,6-dimethylcyclohexene-1-carboxylic acid (PubChem CID 44612589) has the molecular formula C16H16ClF3O2 and a molecular weight of 332.75 g/mol. Its IUPAC name is (4R,6R)-6-[4-chloro-3-(trifluoromethyl)phenyl]-4,6-dimethylcyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(4R,6R)-6-[4-chloro-3-(trifluoromethyl)phenyl]-4,6-dimethylcyclohexene-1-carboxylic acid
PubChem CID44612589
Molecular FormulaC16H16ClF3O2
Molecular Weight332.75 g/mol
Exact Mass332.08
IUPAC Name(4R,6R)-6-[4-chloro-3-(trifluoromethyl)phenyl]-4,6-dimethylcyclohexene-1-carboxylic acid
SMILESC[C@@H]1CC=C(C(=O)O)[C@@](C)(c2ccc(Cl)c(C(F)(F)F)c2)C1
InChIInChI=1S/C16H16ClF3O2/c1-9-3-5-11(14(21)22)15(2,8-9)10-4-6-13(17)12(7-10)16(18,19)20/h4-7,9H,3,8H2,1-2H3,(H,21,22)/t9-,15-/m1/s1
InChIKeyDHXALSJOFDCOHZ-RFAUZJTJSA-N
XLogP5.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.75
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4R,6R)-6-[4-chloro-3-(trifluoromethyl)phenyl]-4,6-dimethylcyclohexene-1-carboxylic acid?
The IUPAC name of (4R,6R)-6-[4-chloro-3-(trifluoromethyl)phenyl]-4,6-dimethylcyclohexene-1-carboxylic acid (CID 44612589) is (4R,6R)-6-[4-chloro-3-(trifluoromethyl)phenyl]-4,6-dimethylcyclohexene-1-carboxylic acid.
What is the SMILES notation for (4R,6R)-6-[4-chloro-3-(trifluoromethyl)phenyl]-4,6-dimethylcyclohexene-1-carboxylic acid?
The canonical SMILES for (4R,6R)-6-[4-chloro-3-(trifluoromethyl)phenyl]-4,6-dimethylcyclohexene-1-carboxylic acid is C[C@@H]1CC=C(C(=O)O)[C@@](C)(c2ccc(Cl)c(C(F)(F)F)c2)C1.
What is the InChIKey of (4R,6R)-6-[4-chloro-3-(trifluoromethyl)phenyl]-4,6-dimethylcyclohexene-1-carboxylic acid?
The InChIKey is DHXALSJOFDCOHZ-RFAUZJTJSA-N. The full InChI is InChI=1S/C16H16ClF3O2/c1-9-3-5-11(14(21)22)15(2,8-9)10-4-6-13(17)12(7-10)16(18,19)20/h4-7,9H,3,8H2,1-2H3,(H,21,22)/t9-,15-/m1/s1.
What are the key properties of (4R,6R)-6-[4-chloro-3-(trifluoromethyl)phenyl]-4,6-dimethylcyclohexene-1-carboxylic acid?
(4R,6R)-6-[4-chloro-3-(trifluoromethyl)phenyl]-4,6-dimethylcyclohexene-1-carboxylic acid has a molecular weight of 332.75 g/mol, XLogP of 5.06, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-6-[4-chloro-3-(trifluoromethyl)phenyl]-4,6-dimethylcyclohexene-1-carboxylic acid is sourced from PubChem (CID 44612589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).