3-[2-[acetyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl]-4-nitrobenzoic acid

C19H17F3N2O5 — CID 70139300

IUPAC3-[2-[acetyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl]-4-nitrobenzoic acid
SMILESCC(=O)N(CCc1cc(C(=O)O)ccc1[N+](=O)[O-])Cc1ccccc1C(F)(F)F
InChIInChI=1S/C19H17F3N2O5/c1-12(25)23(11-15-4-2-3-5-16(15)19(20,21)22)9-8-13-10-14(18(26)27)6-7-17(13)24(28)29/h2-7,10H,8-9,11H2,1H3,(H,26,27)
InChIKeyPFFSHPRNBDHWNC-UHFFFAOYSA-N
MW410.35 g/mol
LogP3.90
Rot. Bonds7

About 3-[2-[acetyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl]-4-nitrobenzoic acid

3-[2-[acetyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl]-4-nitrobenzoic acid (PubChem CID 70139300) has the molecular formula C19H17F3N2O5 and a molecular weight of 410.35 g/mol. Its IUPAC name is 3-[2-[acetyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl]-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-[2-[acetyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl]-4-nitrobenzoic acid
PubChem CID70139300
Molecular FormulaC19H17F3N2O5
Molecular Weight410.35 g/mol
Exact Mass410.11
IUPAC Name3-[2-[acetyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl]-4-nitrobenzoic acid
SMILESCC(=O)N(CCc1cc(C(=O)O)ccc1[N+](=O)[O-])Cc1ccccc1C(F)(F)F
InChIInChI=1S/C19H17F3N2O5/c1-12(25)23(11-15-4-2-3-5-16(15)19(20,21)22)9-8-13-10-14(18(26)27)6-7-17(13)24(28)29/h2-7,10H,8-9,11H2,1H3,(H,26,27)
InChIKeyPFFSHPRNBDHWNC-UHFFFAOYSA-N
XLogP3.90
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.35
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[acetyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl]-4-nitrobenzoic acid?
The IUPAC name of 3-[2-[acetyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl]-4-nitrobenzoic acid (CID 70139300) is 3-[2-[acetyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl]-4-nitrobenzoic acid.
What is the SMILES notation for 3-[2-[acetyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl]-4-nitrobenzoic acid?
The canonical SMILES for 3-[2-[acetyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl]-4-nitrobenzoic acid is CC(=O)N(CCc1cc(C(=O)O)ccc1[N+](=O)[O-])Cc1ccccc1C(F)(F)F.
What is the InChIKey of 3-[2-[acetyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl]-4-nitrobenzoic acid?
The InChIKey is PFFSHPRNBDHWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O5/c1-12(25)23(11-15-4-2-3-5-16(15)19(20,21)22)9-8-13-10-14(18(26)27)6-7-17(13)24(28)29/h2-7,10H,8-9,11H2,1H3,(H,26,27).
What are the key properties of 3-[2-[acetyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl]-4-nitrobenzoic acid?
3-[2-[acetyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl]-4-nitrobenzoic acid has a molecular weight of 410.35 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[acetyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl]-4-nitrobenzoic acid is sourced from PubChem (CID 70139300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).