2,2-dimethyl-3-[pentan-3-yl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid

C14H22F3NO3 — CID 64836937

IUPAC2,2-dimethyl-3-[pentan-3-yl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCCC(CC)N(CC(F)(F)F)C(=O)C1C(C(=O)O)C1(C)C
InChIInChI=1S/C14H22F3NO3/c1-5-8(6-2)18(7-14(15,16)17)11(19)9-10(12(20)21)13(9,3)4/h8-10H,5-7H2,1-4H3,(H,20,21)
InChIKeyISFXGTRENNCWCS-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.92
Rot. Bonds6

About 2,2-dimethyl-3-[pentan-3-yl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid

2,2-dimethyl-3-[pentan-3-yl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 64836937) has the molecular formula C14H22F3NO3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 2,2-dimethyl-3-[pentan-3-yl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[pentan-3-yl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID64836937
Molecular FormulaC14H22F3NO3
Molecular Weight309.33 g/mol
Exact Mass309.16
IUPAC Name2,2-dimethyl-3-[pentan-3-yl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCCC(CC)N(CC(F)(F)F)C(=O)C1C(C(=O)O)C1(C)C
InChIInChI=1S/C14H22F3NO3/c1-5-8(6-2)18(7-14(15,16)17)11(19)9-10(12(20)21)13(9,3)4/h8-10H,5-7H2,1-4H3,(H,20,21)
InChIKeyISFXGTRENNCWCS-UHFFFAOYSA-N
XLogP2.92
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[pentan-3-yl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-[pentan-3-yl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid (CID 64836937) is 2,2-dimethyl-3-[pentan-3-yl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-[pentan-3-yl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-[pentan-3-yl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid is CCC(CC)N(CC(F)(F)F)C(=O)C1C(C(=O)O)C1(C)C.
What is the InChIKey of 2,2-dimethyl-3-[pentan-3-yl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is ISFXGTRENNCWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3NO3/c1-5-8(6-2)18(7-14(15,16)17)11(19)9-10(12(20)21)13(9,3)4/h8-10H,5-7H2,1-4H3,(H,20,21).
What are the key properties of 2,2-dimethyl-3-[pentan-3-yl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid?
2,2-dimethyl-3-[pentan-3-yl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 309.33 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[pentan-3-yl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 64836937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).