2-[butan-2-yl-[3-(trifluoromethyl)cyclohexanecarbonyl]amino]acetic acid

C14H22F3NO3 — CID 115320164

IUPAC2-[butan-2-yl-[3-(trifluoromethyl)cyclohexanecarbonyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C14H22F3NO3/c1-3-9(2)18(8-12(19)20)13(21)10-5-4-6-11(7-10)14(15,16)17/h9-11H,3-8H2,1-2H3,(H,19,20)
InChIKeyDBRBYNMNMTXACV-UHFFFAOYSA-N
MW309.33 g/mol
LogP3.07
Rot. Bonds5

About 2-[butan-2-yl-[3-(trifluoromethyl)cyclohexanecarbonyl]amino]acetic acid

2-[butan-2-yl-[3-(trifluoromethyl)cyclohexanecarbonyl]amino]acetic acid (PubChem CID 115320164) has the molecular formula C14H22F3NO3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 2-[butan-2-yl-[3-(trifluoromethyl)cyclohexanecarbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-[3-(trifluoromethyl)cyclohexanecarbonyl]amino]acetic acid
PubChem CID115320164
Molecular FormulaC14H22F3NO3
Molecular Weight309.33 g/mol
Exact Mass309.16
IUPAC Name2-[butan-2-yl-[3-(trifluoromethyl)cyclohexanecarbonyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C14H22F3NO3/c1-3-9(2)18(8-12(19)20)13(21)10-5-4-6-11(7-10)14(15,16)17/h9-11H,3-8H2,1-2H3,(H,19,20)
InChIKeyDBRBYNMNMTXACV-UHFFFAOYSA-N
XLogP3.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-hydroxypropyl)-N-methyl-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 79543923
N-(1-aminopropan-2-yl)-N-methyl-3-(trifluoromethyl)cyclohexane-1-carboxamide;hydrochloride
CID 119583364
N-ethyl-N-(2-hydroxyethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 78887932
2-[butan-2-yl(oxane-3-carbonyl)amino]acetic acid
CID 55110283
3-methyl-1-[3-(trifluoromethyl)cyclohexyl]pentan-1-one
CID 105091653
2-[[(2S)-butan-2-yl]-[(3R)-1-carbamoylpiperidine-3-carbonyl]amino]acetic acid
CID 129365613
N-methoxy-N-methyl-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 78887822
2-[butan-2-yl-(2-cyclohexylacetyl)amino]acetic acid
CID 60828230
2-[propyl-[3-(trifluoromethyl)cyclohexyl]amino]acetic acid
CID 65065038
3-amino-N-butan-2-yl-N-ethylcyclohexane-1-carboxamide
CID 62777350
(2S)-2-methyl-N-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]butanamide
CID 100835824
2-[butan-2-yl(3-cyclopentylpropanoyl)amino]acetic acid
CID 60828220

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[3-(trifluoromethyl)cyclohexanecarbonyl]amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-[3-(trifluoromethyl)cyclohexanecarbonyl]amino]acetic acid (CID 115320164) is 2-[butan-2-yl-[3-(trifluoromethyl)cyclohexanecarbonyl]amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-[3-(trifluoromethyl)cyclohexanecarbonyl]amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-[3-(trifluoromethyl)cyclohexanecarbonyl]amino]acetic acid is CCC(C)N(CC(=O)O)C(=O)C1CCCC(C(F)(F)F)C1.
What is the InChIKey of 2-[butan-2-yl-[3-(trifluoromethyl)cyclohexanecarbonyl]amino]acetic acid?
The InChIKey is DBRBYNMNMTXACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3NO3/c1-3-9(2)18(8-12(19)20)13(21)10-5-4-6-11(7-10)14(15,16)17/h9-11H,3-8H2,1-2H3,(H,19,20).
What are the key properties of 2-[butan-2-yl-[3-(trifluoromethyl)cyclohexanecarbonyl]amino]acetic acid?
2-[butan-2-yl-[3-(trifluoromethyl)cyclohexanecarbonyl]amino]acetic acid has a molecular weight of 309.33 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-[3-(trifluoromethyl)cyclohexanecarbonyl]amino]acetic acid is sourced from PubChem (CID 115320164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).