2-[1-(6,6,6-trifluorohexan-2-yl)piperidin-4-yl]acetic acid

C13H22F3NO2 — CID 116536242

IUPAC2-[1-(6,6,6-trifluorohexan-2-yl)piperidin-4-yl]acetic acid
SMILESCC(CCCC(F)(F)F)N1CCC(CC(=O)O)CC1
InChIInChI=1S/C13H22F3NO2/c1-10(3-2-6-13(14,15)16)17-7-4-11(5-8-17)9-12(18)19/h10-11H,2-9H2,1H3,(H,18,19)
InChIKeyDIFICSVFWSOOGJ-UHFFFAOYSA-N
MW281.32 g/mol
LogP3.29
Rot. Bonds6

About 2-[1-(6,6,6-trifluorohexan-2-yl)piperidin-4-yl]acetic acid

2-[1-(6,6,6-trifluorohexan-2-yl)piperidin-4-yl]acetic acid (PubChem CID 116536242) has the molecular formula C13H22F3NO2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 2-[1-(6,6,6-trifluorohexan-2-yl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(6,6,6-trifluorohexan-2-yl)piperidin-4-yl]acetic acid
PubChem CID116536242
Molecular FormulaC13H22F3NO2
Molecular Weight281.32 g/mol
Exact Mass281.16
IUPAC Name2-[1-(6,6,6-trifluorohexan-2-yl)piperidin-4-yl]acetic acid
SMILESCC(CCCC(F)(F)F)N1CCC(CC(=O)O)CC1
InChIInChI=1S/C13H22F3NO2/c1-10(3-2-6-13(14,15)16)17-7-4-11(5-8-17)9-12(18)19/h10-11H,2-9H2,1H3,(H,18,19)
InChIKeyDIFICSVFWSOOGJ-UHFFFAOYSA-N
XLogP3.29
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 ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(6,6,6-trifluorohexan-2-yl)pyrrolidin-3-amine
CID 116535635
1-(6,6,6-trifluorohexan-2-yl)azetidine-3-carboxylic acid
CID 116536222
2-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]acetic acid
CID 79605681
4-(4-butylpiperidin-1-yl)pentanoic acid
CID 174440246
1-(6,6,6-trifluorohexan-2-yl)piperidine-2-carboxylic acid
CID 116536169
2-[1-(3,3-difluorobutyl)piperidin-4-yl]acetic acid
CID 84698559
2-(1-octan-2-ylazetidin-3-yl)acetic acid
CID 65069289
2-[1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]piperidin-4-yl]acetic acid
CID 70327368
3-ethyl-1-(6,6,6-trifluorohexan-2-yl)pyrrolidine-3-carboxylic acid
CID 116536210
2-(1-methylpyrrolidin-3-yl)acetic acid
CID 19362950
1-[1-(6,6,6-trifluorohexan-2-yl)azetidin-3-yl]piperazine
CID 116535679
2-[1-(4,4,4-trifluorobutylcarbamoyl)piperidin-3-yl]acetic acid
CID 115521318

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6,6,6-trifluorohexan-2-yl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-(6,6,6-trifluorohexan-2-yl)piperidin-4-yl]acetic acid (CID 116536242) is 2-[1-(6,6,6-trifluorohexan-2-yl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(6,6,6-trifluorohexan-2-yl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(6,6,6-trifluorohexan-2-yl)piperidin-4-yl]acetic acid is CC(CCCC(F)(F)F)N1CCC(CC(=O)O)CC1.
What is the InChIKey of 2-[1-(6,6,6-trifluorohexan-2-yl)piperidin-4-yl]acetic acid?
The InChIKey is DIFICSVFWSOOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO2/c1-10(3-2-6-13(14,15)16)17-7-4-11(5-8-17)9-12(18)19/h10-11H,2-9H2,1H3,(H,18,19).
What are the key properties of 2-[1-(6,6,6-trifluorohexan-2-yl)piperidin-4-yl]acetic acid?
2-[1-(6,6,6-trifluorohexan-2-yl)piperidin-4-yl]acetic acid has a molecular weight of 281.32 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6,6,6-trifluorohexan-2-yl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 116536242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).