2-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclobutane-1-carboxylic acid

C12H18F3NO3 — CID 120975228

IUPAC2-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclobutane-1-carboxylic acid
SMILESCCCCN(CC(F)(F)F)C(=O)C1CCC1C(=O)O
InChIInChI=1S/C12H18F3NO3/c1-2-3-6-16(7-12(13,14)15)10(17)8-4-5-9(8)11(18)19/h8-9H,2-7H2,1H3,(H,18,19)
InChIKeyBAJPKLUGZMPRFK-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.29
Rot. Bonds6

About 2-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclobutane-1-carboxylic acid

2-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 120975228) has the molecular formula C12H18F3NO3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclobutane-1-carboxylic acid
PubChem CID120975228
Molecular FormulaC12H18F3NO3
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Name2-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclobutane-1-carboxylic acid
SMILESCCCCN(CC(F)(F)F)C(=O)C1CCC1C(=O)O
InChIInChI=1S/C12H18F3NO3/c1-2-3-6-16(7-12(13,14)15)10(17)8-4-5-9(8)11(18)19/h8-9H,2-7H2,1H3,(H,18,19)
InChIKeyBAJPKLUGZMPRFK-UHFFFAOYSA-N
XLogP2.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,6R)-6-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962177
6-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 60949932
2-[propyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60948916
2-amino-N-butyl-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
CID 64822616
2-[ethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 55011705
3-amino-N-butyl-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide
CID 66009798
2-(dipentylcarbamoyl)cyclopentane-1-carboxylic acid
CID 103978393
4-amino-N-butyl-N-(2,2,2-trifluoroethyl)oxolane-3-carboxamide
CID 66239061
N-butyl-2,2-dichloro-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide
CID 78868725
2-[methyl(2,2,2-trifluoroethyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120976777
2-amino-5-methyl-N-propyl-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
CID 65453779
N-butyl-3-methyl-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide
CID 107067711

Frequently Asked Questions

What is the IUPAC name of 2-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclobutane-1-carboxylic acid (CID 120975228) is 2-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclobutane-1-carboxylic acid is CCCCN(CC(F)(F)F)C(=O)C1CCC1C(=O)O.
What is the InChIKey of 2-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is BAJPKLUGZMPRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO3/c1-2-3-6-16(7-12(13,14)15)10(17)8-4-5-9(8)11(18)19/h8-9H,2-7H2,1H3,(H,18,19).
What are the key properties of 2-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclobutane-1-carboxylic acid?
2-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 281.27 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120975228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).