2-[[cyclopentyl(2-methylpropyl)amino]methyl]-3,3,3-trifluoropropanoic acid

C13H22F3NO2 — CID 80997531

IUPAC2-[[cyclopentyl(2-methylpropyl)amino]methyl]-3,3,3-trifluoropropanoic acid
SMILESCC(C)CN(CC(C(=O)O)C(F)(F)F)C1CCCC1
InChIInChI=1S/C13H22F3NO2/c1-9(2)7-17(10-5-3-4-6-10)8-11(12(18)19)13(14,15)16/h9-11H,3-8H2,1-2H3,(H,18,19)
InChIKeyPKHPFLKWWQVWRR-UHFFFAOYSA-N
MW281.32 g/mol
LogP3.15
Rot. Bonds6

About 2-[[cyclopentyl(2-methylpropyl)amino]methyl]-3,3,3-trifluoropropanoic acid

2-[[cyclopentyl(2-methylpropyl)amino]methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 80997531) has the molecular formula C13H22F3NO2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 2-[[cyclopentyl(2-methylpropyl)amino]methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[[cyclopentyl(2-methylpropyl)amino]methyl]-3,3,3-trifluoropropanoic acid
PubChem CID80997531
Molecular FormulaC13H22F3NO2
Molecular Weight281.32 g/mol
Exact Mass281.16
IUPAC Name2-[[cyclopentyl(2-methylpropyl)amino]methyl]-3,3,3-trifluoropropanoic acid
SMILESCC(C)CN(CC(C(=O)O)C(F)(F)F)C1CCCC1
InChIInChI=1S/C13H22F3NO2/c1-9(2)7-17(10-5-3-4-6-10)8-11(12(18)19)13(14,15)16/h9-11H,3-8H2,1-2H3,(H,18,19)
InChIKeyPKHPFLKWWQVWRR-UHFFFAOYSA-N
XLogP3.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2,3-Dimethylcyclopropyl)-methylamino]-4,4,4-trifluorobutanoic acid
CID 123970249
3-[Bis(2-methylpropyl)amino]-4,4,4-trifluorobutanoic acid
CID 55146717
4,4,4-Trifluoro-3-[pentyl(propan-2-yl)amino]butanoic acid
CID 55147866
3-[Cyclopentylmethyl(methyl)amino]-4,4,4-trifluorobutanoic acid
CID 55249648
2-Methyl-3-[propyl(2,2,2-trifluoroethyl)amino]propanoic acid
CID 61604944
2-Methyl-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propanoic acid
CID 61605156
2,2-Dimethyl-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propanoic acid
CID 62270849
3-[Cyclopentyl(ethyl)amino]-4,4,4-trifluorobutanoic acid
CID 63066892
3-[1-Cyclopropylethyl(methyl)amino]-4,4,4-trifluorobutanoic acid
CID 63067072
3-[Cyclopentyl(methyl)amino]-4,4,4-trifluorobutanoic acid
CID 63067225
3-[Ethyl(2-methylpropyl)amino]-4,4,4-trifluorobutanoic acid
CID 63067387
4,4,4-Trifluoro-3-[methyl(2-methylbutyl)amino]butanoic acid
CID 63067747

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopentyl(2-methylpropyl)amino]methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[[cyclopentyl(2-methylpropyl)amino]methyl]-3,3,3-trifluoropropanoic acid (CID 80997531) is 2-[[cyclopentyl(2-methylpropyl)amino]methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[[cyclopentyl(2-methylpropyl)amino]methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[[cyclopentyl(2-methylpropyl)amino]methyl]-3,3,3-trifluoropropanoic acid is CC(C)CN(CC(C(=O)O)C(F)(F)F)C1CCCC1.
What is the InChIKey of 2-[[cyclopentyl(2-methylpropyl)amino]methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is PKHPFLKWWQVWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO2/c1-9(2)7-17(10-5-3-4-6-10)8-11(12(18)19)13(14,15)16/h9-11H,3-8H2,1-2H3,(H,18,19).
What are the key properties of 2-[[cyclopentyl(2-methylpropyl)amino]methyl]-3,3,3-trifluoropropanoic acid?
2-[[cyclopentyl(2-methylpropyl)amino]methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 281.32 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopentyl(2-methylpropyl)amino]methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 80997531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).