2-[1-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]acetic acid

C11H18F3NO2 — CID 64758163

IUPAC2-[1-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]acetic acid
SMILESCN(C)C1(CC(=O)O)CCC(C(F)(F)F)CC1
InChIInChI=1S/C11H18F3NO2/c1-15(2)10(7-9(16)17)5-3-8(4-6-10)11(12,13)14/h8H,3-7H2,1-2H3,(H,16,17)
InChIKeyDJHUUMNPVLKDHW-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.51
Rot. Bonds3

About 2-[1-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]acetic acid

2-[1-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]acetic acid (PubChem CID 64758163) has the molecular formula C11H18F3NO2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 2-[1-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]acetic acid
PubChem CID64758163
Molecular FormulaC11H18F3NO2
Molecular Weight253.26 g/mol
Exact Mass253.13
IUPAC Name2-[1-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]acetic acid
SMILESCN(C)C1(CC(=O)O)CCC(C(F)(F)F)CC1
InChIInChI=1S/C11H18F3NO2/c1-15(2)10(7-9(16)17)5-3-8(4-6-10)11(12,13)14/h8H,3-7H2,1-2H3,(H,16,17)
InChIKeyDJHUUMNPVLKDHW-UHFFFAOYSA-N
XLogP2.51
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]acetic acid?
The IUPAC name of 2-[1-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]acetic acid (CID 64758163) is 2-[1-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]acetic acid is CN(C)C1(CC(=O)O)CCC(C(F)(F)F)CC1.
What is the InChIKey of 2-[1-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]acetic acid?
The InChIKey is DJHUUMNPVLKDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO2/c1-15(2)10(7-9(16)17)5-3-8(4-6-10)11(12,13)14/h8H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 2-[1-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]acetic acid?
2-[1-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]acetic acid has a molecular weight of 253.26 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]acetic acid is sourced from PubChem (CID 64758163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).