2,6-difluoro-4-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]benzoic acid

C11H10F5NO2 — CID 172828960

IUPAC2,6-difluoro-4-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]benzoic acid
SMILESC[C@@H](NCc1cc(F)c(C(=O)O)c(F)c1)C(F)(F)F
InChIInChI=1S/C11H10F5NO2/c1-5(11(14,15)16)17-4-6-2-7(12)9(10(18)19)8(13)3-6/h2-3,5,17H,4H2,1H3,(H,18,19)/t5-/m1/s1
InChIKeyVGICXHXJGGQBDO-RXMQYKEDSA-N
MW283.20 g/mol
LogP2.70
Rot. Bonds4

About 2,6-difluoro-4-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]benzoic acid

2,6-difluoro-4-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]benzoic acid (PubChem CID 172828960) has the molecular formula C11H10F5NO2 and a molecular weight of 283.20 g/mol. Its IUPAC name is 2,6-difluoro-4-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name2,6-difluoro-4-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]benzoic acid
PubChem CID172828960
Molecular FormulaC11H10F5NO2
Molecular Weight283.20 g/mol
Exact Mass283.06
IUPAC Name2,6-difluoro-4-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]benzoic acid
SMILESC[C@@H](NCc1cc(F)c(C(=O)O)c(F)c1)C(F)(F)F
InChIInChI=1S/C11H10F5NO2/c1-5(11(14,15)16)17-4-6-2-7(12)9(10(18)19)8(13)3-6/h2-3,5,17H,4H2,1H3,(H,18,19)/t5-/m1/s1
InChIKeyVGICXHXJGGQBDO-RXMQYKEDSA-N
XLogP2.70
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.20
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]benzoic acid?
The IUPAC name of 2,6-difluoro-4-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]benzoic acid (CID 172828960) is 2,6-difluoro-4-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 2,6-difluoro-4-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]benzoic acid?
The canonical SMILES for 2,6-difluoro-4-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]benzoic acid is C[C@@H](NCc1cc(F)c(C(=O)O)c(F)c1)C(F)(F)F.
What is the InChIKey of 2,6-difluoro-4-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]benzoic acid?
The InChIKey is VGICXHXJGGQBDO-RXMQYKEDSA-N. The full InChI is InChI=1S/C11H10F5NO2/c1-5(11(14,15)16)17-4-6-2-7(12)9(10(18)19)8(13)3-6/h2-3,5,17H,4H2,1H3,(H,18,19)/t5-/m1/s1.
What are the key properties of 2,6-difluoro-4-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]benzoic acid?
2,6-difluoro-4-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]benzoic acid has a molecular weight of 283.20 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 172828960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).