5-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-2-fluorobenzoic acid

C12H13F4NO2 — CID 107880683

IUPAC5-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-2-fluorobenzoic acid
SMILESCCN(Cc1ccc(F)c(C(=O)O)c1)CC(F)(F)F
InChIInChI=1S/C12H13F4NO2/c1-2-17(7-12(14,15)16)6-8-3-4-10(13)9(5-8)11(18)19/h3-5H,2,6-7H2,1H3,(H,18,19)
InChIKeyNDNHQJRYJQTBBQ-UHFFFAOYSA-N
MW279.23 g/mol
LogP2.91
Rot. Bonds5

About 5-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-2-fluorobenzoic acid

5-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-2-fluorobenzoic acid (PubChem CID 107880683) has the molecular formula C12H13F4NO2 and a molecular weight of 279.23 g/mol. Its IUPAC name is 5-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-2-fluorobenzoic acid
PubChem CID107880683
Molecular FormulaC12H13F4NO2
Molecular Weight279.23 g/mol
Exact Mass279.09
IUPAC Name5-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-2-fluorobenzoic acid
SMILESCCN(Cc1ccc(F)c(C(=O)O)c1)CC(F)(F)F
InChIInChI=1S/C12H13F4NO2/c1-2-17(7-12(14,15)16)6-8-3-4-10(13)9(5-8)11(18)19/h3-5H,2,6-7H2,1H3,(H,18,19)
InChIKeyNDNHQJRYJQTBBQ-UHFFFAOYSA-N
XLogP2.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.23
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid
CID 107480946
5-[(N-ethylanilino)methyl]-2-fluorobenzoic acid
CID 107880589
5-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-2-fluorobenzoic acid
CID 107880699
4-[[ethyl(2-ethylbutyl)amino]methyl]-2-fluorobenzoic acid
CID 106699154
5-(2,2-dimethylpropyl)-2-fluorobenzoic acid
CID 115026901
4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-2-methylaniline
CID 55008961
5-[2-(dimethylamino)ethyl]-2-fluorobenzoic acid
CID 105464870
N-ethyl-N-[[4-(ethylaminomethyl)phenyl]methyl]-2,2,2-trifluoroethanamine
CID 62426087
5-(chloromethyl)-2-fluorobenzoic acid
CID 112692924
2-[ethyl-[(4-fluoro-3-methylphenyl)methyl]amino]acetic acid
CID 65063229
2-[(3-cyano-4-fluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 107882941
4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 62274684

Frequently Asked Questions

What is the IUPAC name of 5-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-2-fluorobenzoic acid (CID 107880683) is 5-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-2-fluorobenzoic acid is CCN(Cc1ccc(F)c(C(=O)O)c1)CC(F)(F)F.
What is the InChIKey of 5-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-2-fluorobenzoic acid?
The InChIKey is NDNHQJRYJQTBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4NO2/c1-2-17(7-12(14,15)16)6-8-3-4-10(13)9(5-8)11(18)19/h3-5H,2,6-7H2,1H3,(H,18,19).
What are the key properties of 5-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-2-fluorobenzoic acid?
5-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-2-fluorobenzoic acid has a molecular weight of 279.23 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 107880683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).