2-[1-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]cyclobutyl]acetic acid

C12H14F3N3O2 — CID 81161687

IUPAC2-[1-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]cyclobutyl]acetic acid
SMILESO=C(O)CC1(CNc2nccc(C(F)(F)F)n2)CCC1
InChIInChI=1S/C12H14F3N3O2/c13-12(14,15)8-2-5-16-10(18-8)17-7-11(3-1-4-11)6-9(19)20/h2,5H,1,3-4,6-7H2,(H,19,20)(H,16,17,18)
InChIKeyQCJRVMGNZMAEGD-UHFFFAOYSA-N
MW289.26 g/mol
LogP2.55
Rot. Bonds5

About 2-[1-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]cyclobutyl]acetic acid

2-[1-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]cyclobutyl]acetic acid (PubChem CID 81161687) has the molecular formula C12H14F3N3O2 and a molecular weight of 289.26 g/mol. Its IUPAC name is 2-[1-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]cyclobutyl]acetic acid
PubChem CID81161687
Molecular FormulaC12H14F3N3O2
Molecular Weight289.26 g/mol
Exact Mass289.10
IUPAC Name2-[1-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]cyclobutyl]acetic acid
SMILESO=C(O)CC1(CNc2nccc(C(F)(F)F)n2)CCC1
InChIInChI=1S/C12H14F3N3O2/c13-12(14,15)8-2-5-16-10(18-8)17-7-11(3-1-4-11)6-9(19)20/h2,5H,1,3-4,6-7H2,(H,19,20)(H,16,17,18)
InChIKeyQCJRVMGNZMAEGD-UHFFFAOYSA-N
XLogP2.55
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic Acid
CID 2777798
6-[4-(Trifluoromethyl)pyrimidin-2-yl]-6-azaspiro[3.4]octane-8-carboxylic acid
CID 122160561
(8R)-6-[4-(trifluoromethyl)pyrimidin-2-yl]-6-azaspiro[3.4]octane-8-carboxylic acid
CID 129525418
4,4-Dimethyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid
CID 22063154
3-[4-(Trifluoromethyl)pyrimidin-2-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 152216726
N-(2,2-dimethylpropyl)-4-(trifluoromethyl)pyrimidin-2-amine;propanoic acid
CID 160629805
3-[2-[4-(Trifluoromethyl)pyrimidin-2-yl]ethynyl]cyclobutane-1-carboxylic acid
CID 170711194
(2,2,2-Trifluoroacetyl) 3-[(4-cyanopyrimidin-2-yl)amino]-1-methylcyclobutane-1-carboxylate
CID 172582813
3-[(4-Cyanopyrimidin-2-yl)amino]-1-methylcyclobutane-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 176118787
4-[[4-(Trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid
CID 60731914
Methyl 6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]hexanoate
CID 60732154
7-[[4-(Trifluoromethyl)pyrimidin-2-yl]amino]heptanoic acid
CID 62032064

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]cyclobutyl]acetic acid (CID 81161687) is 2-[1-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]cyclobutyl]acetic acid is O=C(O)CC1(CNc2nccc(C(F)(F)F)n2)CCC1.
What is the InChIKey of 2-[1-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]cyclobutyl]acetic acid?
The InChIKey is QCJRVMGNZMAEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2/c13-12(14,15)8-2-5-16-10(18-8)17-7-11(3-1-4-11)6-9(19)20/h2,5H,1,3-4,6-7H2,(H,19,20)(H,16,17,18).
What are the key properties of 2-[1-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]cyclobutyl]acetic acid?
2-[1-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]cyclobutyl]acetic acid has a molecular weight of 289.26 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]cyclobutyl]acetic acid is sourced from PubChem (CID 81161687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).