2-[1-(Diethylamino)-3-(trifluoromethyl)cyclohexyl]acetic acid

C13H22F3NO2 — CID 64759677

IUPAC2-[1-(diethylamino)-3-(trifluoromethyl)cyclohexyl]acetic acid
SMILESCCN(CC)C1(CCCC(C1)C(F)(F)F)CC(=O)O
InChIInChI=1S/C13H22F3NO2/c1-3-17(4-2)12(9-11(18)19)7-5-6-10(8-12)13(14,15)16/h10H,3-9H2,1-2H3,(H,18,19)
InChIKeySYBSQVJPEGMDLE-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.70
Rot. Bonds5

About 2-[1-(Diethylamino)-3-(trifluoromethyl)cyclohexyl]acetic acid

2-[1-(Diethylamino)-3-(trifluoromethyl)cyclohexyl]acetic acid (PubChem CID 64759677) has the molecular formula C13H22F3NO2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[1-(diethylamino)-3-(trifluoromethyl)cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-(Diethylamino)-3-(trifluoromethyl)cyclohexyl]acetic acid
PubChem CID64759677
Molecular FormulaC13H22F3NO2
Molecular Weight281.31 g/mol
Exact Mass281.16
IUPAC Name2-[1-(diethylamino)-3-(trifluoromethyl)cyclohexyl]acetic acid
SMILESCCN(CC)C1(CCCC(C1)C(F)(F)F)CC(=O)O
InChIInChI=1S/C13H22F3NO2/c1-3-17(4-2)12(9-11(18)19)7-5-6-10(8-12)13(14,15)16/h10H,3-9H2,1-2H3,(H,18,19)
InChIKeySYBSQVJPEGMDLE-UHFFFAOYSA-N
XLogP0.70
TPSA40.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity316

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(Diethylamino)-3-(trifluoromethyl)cyclohexyl]acetic acid?
The IUPAC name of 2-[1-(Diethylamino)-3-(trifluoromethyl)cyclohexyl]acetic acid (CID 64759677) is 2-[1-(diethylamino)-3-(trifluoromethyl)cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-(Diethylamino)-3-(trifluoromethyl)cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-(Diethylamino)-3-(trifluoromethyl)cyclohexyl]acetic acid is CCN(CC)C1(CCCC(C1)C(F)(F)F)CC(=O)O.
What is the InChIKey of 2-[1-(Diethylamino)-3-(trifluoromethyl)cyclohexyl]acetic acid?
The InChIKey is SYBSQVJPEGMDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO2/c1-3-17(4-2)12(9-11(18)19)7-5-6-10(8-12)13(14,15)16/h10H,3-9H2,1-2H3,(H,18,19).
What are the key properties of 2-[1-(Diethylamino)-3-(trifluoromethyl)cyclohexyl]acetic acid?
2-[1-(Diethylamino)-3-(trifluoromethyl)cyclohexyl]acetic acid has a molecular weight of 281.31 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(Diethylamino)-3-(trifluoromethyl)cyclohexyl]acetic acid is sourced from PubChem (CID 64759677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).