2-[butan-2-yl-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]acetic acid

C12H14ClF3N2O2 — CID 60839349

IUPAC2-[butan-2-yl-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H14ClF3N2O2/c1-3-7(2)18(6-10(19)20)11-9(13)4-8(5-17-11)12(14,15)16/h4-5,7H,3,6H2,1-2H3,(H,19,20)
InChIKeyKTRXFSSGJAMKHM-UHFFFAOYSA-N
MW310.70 g/mol
LogP3.44
Rot. Bonds5

About 2-[butan-2-yl-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]acetic acid

2-[butan-2-yl-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]acetic acid (PubChem CID 60839349) has the molecular formula C12H14ClF3N2O2 and a molecular weight of 310.70 g/mol. Its IUPAC name is 2-[butan-2-yl-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]acetic acid
PubChem CID60839349
Molecular FormulaC12H14ClF3N2O2
Molecular Weight310.70 g/mol
Exact Mass310.07
IUPAC Name2-[butan-2-yl-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H14ClF3N2O2/c1-3-7(2)18(6-10(19)20)11-9(13)4-8(5-17-11)12(14,15)16/h4-5,7H,3,6H2,1-2H3,(H,19,20)
InChIKeyKTRXFSSGJAMKHM-UHFFFAOYSA-N
XLogP3.44
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.70
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 2775333
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CID 4024930
CID 4024930
CID 885766
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CID 2333297
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CID 2100853
CID 2100853
CID 2782948
CID 2782948
CID 1477077
CID 1477077
CID 1477083
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CID 2773877
CID 2773877

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]acetic acid (CID 60839349) is 2-[butan-2-yl-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]acetic acid is CCC(C)N(CC(=O)O)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[butan-2-yl-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]acetic acid?
The InChIKey is KTRXFSSGJAMKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N2O2/c1-3-7(2)18(6-10(19)20)11-9(13)4-8(5-17-11)12(14,15)16/h4-5,7H,3,6H2,1-2H3,(H,19,20).
What are the key properties of 2-[butan-2-yl-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]acetic acid?
2-[butan-2-yl-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]acetic acid has a molecular weight of 310.70 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 60839349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).