2-[4-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]cyclohexyl]acetic acid

C13H20F3NO3 — CID 121438785

IUPAC2-[4-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]cyclohexyl]acetic acid
SMILESCC(C)(C(=O)NC1CCC(CC(=O)O)CC1)C(F)(F)F
InChIInChI=1S/C13H20F3NO3/c1-12(2,13(14,15)16)11(20)17-9-5-3-8(4-6-9)7-10(18)19/h8-9H,3-7H2,1-2H3,(H,17,20)(H,18,19)
InChIKeySBLOTAARIQKUIH-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.72
Rot. Bonds4

About 2-[4-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]cyclohexyl]acetic acid

2-[4-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]cyclohexyl]acetic acid (PubChem CID 121438785) has the molecular formula C13H20F3NO3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 2-[4-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]cyclohexyl]acetic acid
PubChem CID121438785
Molecular FormulaC13H20F3NO3
Molecular Weight295.30 g/mol
Exact Mass295.14
IUPAC Name2-[4-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]cyclohexyl]acetic acid
SMILESCC(C)(C(=O)NC1CCC(CC(=O)O)CC1)C(F)(F)F
InChIInChI=1S/C13H20F3NO3/c1-12(2,13(14,15)16)11(20)17-9-5-3-8(4-6-9)7-10(18)19/h8-9H,3-7H2,1-2H3,(H,17,20)(H,18,19)
InChIKeySBLOTAARIQKUIH-UHFFFAOYSA-N
XLogP2.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[4-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]cyclohexyl]acetic acid with MolForge

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Related Compounds

8-[(Cyclohexylcarbonyl)amino]octanoic acid
CID 10149309
2-Acetamido-2-cyclohexylacetic acid
CID 9794212
3-Cyclohexyl-2-acetamidopropanoic acid
CID 10965857
(2S)-3-cyclohexyl-2-acetamidopropanoic acid
CID 54153509
(1S,3R)-3-acetamidocyclohexane-1-carboxylic acid
CID 95375248
(2R)-2-[(4,4-difluorocyclohexanecarbonyl)amino]-3-methylbutanoic acid
CID 81930658
2-[(2,2,2-Trifluoroacetyl)amino]cyclohexane-1-carboxylic acid
CID 12512583
rac-(1R,2S)-2-(trifluoroacetamido)cyclohexane-1-carboxylic acid
CID 12512584
(1r,4r)-4-[(Trifluoroacetamido)methyl]cyclohexane-1-carboxylic acid
CID 14788219
3-(Trifluoroacetamido)cyclohexane-1-carboxylic acid
CID 14788220
2-Cyclohexyl-2-(2,2,2-trifluoroacetamido)acetic acid
CID 54901679
Tert-butyl 2-[4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]acetate
CID 58398161

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]cyclohexyl]acetic acid (CID 121438785) is 2-[4-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]cyclohexyl]acetic acid is CC(C)(C(=O)NC1CCC(CC(=O)O)CC1)C(F)(F)F.
What is the InChIKey of 2-[4-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]cyclohexyl]acetic acid?
The InChIKey is SBLOTAARIQKUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO3/c1-12(2,13(14,15)16)11(20)17-9-5-3-8(4-6-9)7-10(18)19/h8-9H,3-7H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 2-[4-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]cyclohexyl]acetic acid?
2-[4-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]cyclohexyl]acetic acid has a molecular weight of 295.30 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]cyclohexyl]acetic acid is sourced from PubChem (CID 121438785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).