cis-(1S,2R)-2-[propyl(2,2,2-trifluoroethyl)carbamoyl]cyclopentane-1-carboxylic acid

C12H18F3NO3 — CID 114091962

IUPACcis-(1S,2R)-2-[propyl(2,2,2-trifluoroethyl)carbamoyl]cyclopentane-1-carboxylic acid
SMILESCCCN(CC(F)(F)F)C(=O)[C@@H]1CCC[C@@H]1C(=O)O
InChIInChI=1S/C12H18F3NO3/c1-2-6-16(7-12(13,14)15)10(17)8-4-3-5-9(8)11(18)19/h8-9H,2-7H2,1H3,(H,18,19)/t8-,9+/m1/s1
InChIKeyIUATXIKQVLYMNB-BDAKNGLRSA-N
MW281.27 g/mol
LogP2.29
Rot. Bonds5

About cis-(1S,2R)-2-[propyl(2,2,2-trifluoroethyl)carbamoyl]cyclopentane-1-carboxylic acid

cis-(1S,2R)-2-[propyl(2,2,2-trifluoroethyl)carbamoyl]cyclopentane-1-carboxylic acid (PubChem CID 114091962) has the molecular formula C12H18F3NO3 and a molecular weight of 281.27 g/mol. Its IUPAC name is cis-(1S,2R)-2-[propyl(2,2,2-trifluoroethyl)carbamoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[propyl(2,2,2-trifluoroethyl)carbamoyl]cyclopentane-1-carboxylic acid
PubChem CID114091962
Molecular FormulaC12H18F3NO3
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Namecis-(1S,2R)-2-[propyl(2,2,2-trifluoroethyl)carbamoyl]cyclopentane-1-carboxylic acid
SMILESCCCN(CC(F)(F)F)C(=O)[C@@H]1CCC[C@@H]1C(=O)O
InChIInChI=1S/C12H18F3NO3/c1-2-6-16(7-12(13,14)15)10(17)8-4-3-5-9(8)11(18)19/h8-9H,2-7H2,1H3,(H,18,19)/t8-,9+/m1/s1
InChIKeyIUATXIKQVLYMNB-BDAKNGLRSA-N
XLogP2.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[propyl(2,2,2-trifluoroethyl)carbamoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[propyl(2,2,2-trifluoroethyl)carbamoyl]cyclopentane-1-carboxylic acid (CID 114091962) is cis-(1S,2R)-2-[propyl(2,2,2-trifluoroethyl)carbamoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[propyl(2,2,2-trifluoroethyl)carbamoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[propyl(2,2,2-trifluoroethyl)carbamoyl]cyclopentane-1-carboxylic acid is CCCN(CC(F)(F)F)C(=O)[C@@H]1CCC[C@@H]1C(=O)O.
What is the InChIKey of cis-(1S,2R)-2-[propyl(2,2,2-trifluoroethyl)carbamoyl]cyclopentane-1-carboxylic acid?
The InChIKey is IUATXIKQVLYMNB-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H18F3NO3/c1-2-6-16(7-12(13,14)15)10(17)8-4-3-5-9(8)11(18)19/h8-9H,2-7H2,1H3,(H,18,19)/t8-,9+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[propyl(2,2,2-trifluoroethyl)carbamoyl]cyclopentane-1-carboxylic acid?
cis-(1S,2R)-2-[propyl(2,2,2-trifluoroethyl)carbamoyl]cyclopentane-1-carboxylic acid has a molecular weight of 281.27 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[propyl(2,2,2-trifluoroethyl)carbamoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 114091962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).