[3-(2-aminopropyl)-4-fluorophenyl] 3,5-bis(trifluoromethyl)benzoate

C18H14F7NO2 — CID 21063188

IUPAC[3-(2-aminopropyl)-4-fluorophenyl] 3,5-bis(trifluoromethyl)benzoate
SMILESCC(N)Cc1cc(OC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1F
InChIInChI=1S/C18H14F7NO2/c1-9(26)4-10-7-14(2-3-15(10)19)28-16(27)11-5-12(17(20,21)22)8-13(6-11)18(23,24)25/h2-3,5-9H,4,26H2,1H3
InChIKeySNTAGTDCHHAYAM-UHFFFAOYSA-N
MW409.30 g/mol
LogP4.97
Rot. Bonds4

About [3-(2-aminopropyl)-4-fluorophenyl] 3,5-bis(trifluoromethyl)benzoate

[3-(2-aminopropyl)-4-fluorophenyl] 3,5-bis(trifluoromethyl)benzoate (PubChem CID 21063188) has the molecular formula C18H14F7NO2 and a molecular weight of 409.30 g/mol. Its IUPAC name is [3-(2-aminopropyl)-4-fluorophenyl] 3,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[3-(2-aminopropyl)-4-fluorophenyl] 3,5-bis(trifluoromethyl)benzoate
PubChem CID21063188
Molecular FormulaC18H14F7NO2
Molecular Weight409.30 g/mol
Exact Mass409.09
IUPAC Name[3-(2-aminopropyl)-4-fluorophenyl] 3,5-bis(trifluoromethyl)benzoate
SMILESCC(N)Cc1cc(OC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1F
InChIInChI=1S/C18H14F7NO2/c1-9(26)4-10-7-14(2-3-15(10)19)28-16(27)11-5-12(17(20,21)22)8-13(6-11)18(23,24)25/h2-3,5-9H,4,26H2,1H3
InChIKeySNTAGTDCHHAYAM-UHFFFAOYSA-N
XLogP4.97
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.30
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-(2-aminopropyl)-4-fluorophenyl] 3,5-bis(trifluoromethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(2-aminopropyl)-4-fluorophenyl] 3,5-bis(trifluoromethyl)benzoate?
The IUPAC name of [3-(2-aminopropyl)-4-fluorophenyl] 3,5-bis(trifluoromethyl)benzoate (CID 21063188) is [3-(2-aminopropyl)-4-fluorophenyl] 3,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for [3-(2-aminopropyl)-4-fluorophenyl] 3,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for [3-(2-aminopropyl)-4-fluorophenyl] 3,5-bis(trifluoromethyl)benzoate is CC(N)Cc1cc(OC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1F.
What is the InChIKey of [3-(2-aminopropyl)-4-fluorophenyl] 3,5-bis(trifluoromethyl)benzoate?
The InChIKey is SNTAGTDCHHAYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F7NO2/c1-9(26)4-10-7-14(2-3-15(10)19)28-16(27)11-5-12(17(20,21)22)8-13(6-11)18(23,24)25/h2-3,5-9H,4,26H2,1H3.
What are the key properties of [3-(2-aminopropyl)-4-fluorophenyl] 3,5-bis(trifluoromethyl)benzoate?
[3-(2-aminopropyl)-4-fluorophenyl] 3,5-bis(trifluoromethyl)benzoate has a molecular weight of 409.30 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-aminopropyl)-4-fluorophenyl] 3,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 21063188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).