3-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C12H16F3NO3 — CID 64835048

IUPAC3-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)N(CC(F)(F)F)C1CC1
InChIInChI=1S/C12H16F3NO3/c1-11(2)7(8(11)10(18)19)9(17)16(6-3-4-6)5-12(13,14)15/h6-8H,3-5H2,1-2H3,(H,18,19)
InChIKeyGITZBSONXPSNQC-UHFFFAOYSA-N
MW279.26 g/mol
LogP1.90
Rot. Bonds4

About 3-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 64835048) has the molecular formula C12H16F3NO3 and a molecular weight of 279.26 g/mol. Its IUPAC name is 3-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID64835048
Molecular FormulaC12H16F3NO3
Molecular Weight279.26 g/mol
Exact Mass279.11
IUPAC Name3-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)N(CC(F)(F)F)C1CC1
InChIInChI=1S/C12H16F3NO3/c1-11(2)7(8(11)10(18)19)9(17)16(6-3-4-6)5-12(13,14)15/h6-8H,3-5H2,1-2H3,(H,18,19)
InChIKeyGITZBSONXPSNQC-UHFFFAOYSA-N
XLogP1.90
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,5S)-5-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]oxolane-2-carboxylic acid
CID 102945105
cis-(1S,3R)-3-[2-[cyclopropyl(methyl)amino]ethyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122066515
3-[(1-hydroxycyclopentyl)methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114948610
2-amino-N-cyclopropyl-N-(2,2,2-trifluoroethyl)butanediamide
CID 55008888
tert-butyl N-cyclopropyl-N-(2,2,2-trifluoroethyl)carbamate
CID 63789055
2-(1-aminocyclobutyl)-N-cyclopropyl-N-(2,2,2-trifluoroethyl)acetamide
CID 79854204
2-(aminomethyl)-N-cyclopropyl-2-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 114290544
1-cyclopropyl-2-methyl-1-(2,2,2-trifluoroethyl)guanidine
CID 62358421
1-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid
CID 63136781
2,2-dimethyl-3-[methyl-(2-methylcyclohexyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 64835983
N-cyclopropyl-N-(2,2,2-trifluoroethyl)benzamide
CID 61410101
(2S)-2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid
CID 55009565

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 64835048) is 3-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)C1C(=O)N(CC(F)(F)F)C1CC1.
What is the InChIKey of 3-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is GITZBSONXPSNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO3/c1-11(2)7(8(11)10(18)19)9(17)16(6-3-4-6)5-12(13,14)15/h6-8H,3-5H2,1-2H3,(H,18,19).
What are the key properties of 3-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 279.26 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 64835048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).