1-[[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]methyl]cyclopentane-1-carboxylic acid

C11H13F6NO3 — CID 103309264

IUPAC1-[[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]methyl]cyclopentane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCCC1)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H13F6NO3/c12-10(13,14)6(11(15,16)17)7(19)18-5-9(8(20)21)3-1-2-4-9/h6H,1-5H2,(H,18,19)(H,20,21)
InChIKeyRMFYLOJWIFNTJY-UHFFFAOYSA-N
MW321.22 g/mol
LogP2.49
Rot. Bonds4

About 1-[[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]methyl]cyclopentane-1-carboxylic acid

1-[[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]methyl]cyclopentane-1-carboxylic acid (PubChem CID 103309264) has the molecular formula C11H13F6NO3 and a molecular weight of 321.22 g/mol. Its IUPAC name is 1-[[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]methyl]cyclopentane-1-carboxylic acid
PubChem CID103309264
Molecular FormulaC11H13F6NO3
Molecular Weight321.22 g/mol
Exact Mass321.08
IUPAC Name1-[[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]methyl]cyclopentane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCCC1)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H13F6NO3/c12-10(13,14)6(11(15,16)17)7(19)18-5-9(8(20)21)3-1-2-4-9/h6H,1-5H2,(H,18,19)(H,20,21)
InChIKeyRMFYLOJWIFNTJY-UHFFFAOYSA-N
XLogP2.49
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.22
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]methyl]cyclopentane-1-carboxylic acid (CID 103309264) is 1-[[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]methyl]cyclopentane-1-carboxylic acid is O=C(NCC1(C(=O)O)CCCC1)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]methyl]cyclopentane-1-carboxylic acid?
The InChIKey is RMFYLOJWIFNTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F6NO3/c12-10(13,14)6(11(15,16)17)7(19)18-5-9(8(20)21)3-1-2-4-9/h6H,1-5H2,(H,18,19)(H,20,21).
What are the key properties of 1-[[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]methyl]cyclopentane-1-carboxylic acid?
1-[[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]methyl]cyclopentane-1-carboxylic acid has a molecular weight of 321.22 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 103309264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).