cis-(1R,2S)-2-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid

C12H18F3NO3 — CID 114092147

IUPACcis-(1R,2S)-2-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid
SMILESCCN(CC(F)(F)F)C(=O)[C@H]1CC(C)C[C@H]1C(=O)O
InChIInChI=1S/C12H18F3NO3/c1-3-16(6-12(13,14)15)10(17)8-4-7(2)5-9(8)11(18)19/h7-9H,3-6H2,1-2H3,(H,18,19)/t7?,8-,9+/m0/s1
InChIKeyLLOSXCOESOBHTC-SXNZSPLWSA-N
MW281.27 g/mol
LogP2.14
Rot. Bonds4

About cis-(1R,2S)-2-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid

cis-(1R,2S)-2-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid (PubChem CID 114092147) has the molecular formula C12H18F3NO3 and a molecular weight of 281.27 g/mol. Its IUPAC name is cis-(1R,2S)-2-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid
PubChem CID114092147
Molecular FormulaC12H18F3NO3
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Namecis-(1R,2S)-2-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid
SMILESCCN(CC(F)(F)F)C(=O)[C@H]1CC(C)C[C@H]1C(=O)O
InChIInChI=1S/C12H18F3NO3/c1-3-16(6-12(13,14)15)10(17)8-4-7(2)5-9(8)11(18)19/h7-9H,3-6H2,1-2H3,(H,18,19)/t7?,8-,9+/m0/s1
InChIKeyLLOSXCOESOBHTC-SXNZSPLWSA-N
XLogP2.14
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid (CID 114092147) is cis-(1R,2S)-2-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid is CCN(CC(F)(F)F)C(=O)[C@H]1CC(C)C[C@H]1C(=O)O.
What is the InChIKey of cis-(1R,2S)-2-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid?
The InChIKey is LLOSXCOESOBHTC-SXNZSPLWSA-N. The full InChI is InChI=1S/C12H18F3NO3/c1-3-16(6-12(13,14)15)10(17)8-4-7(2)5-9(8)11(18)19/h7-9H,3-6H2,1-2H3,(H,18,19)/t7?,8-,9+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid?
cis-(1R,2S)-2-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid has a molecular weight of 281.27 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 114092147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).