3-(ethylcarbamoylamino)propyl 4-fluoro-2-(trifluoromethyl)benzoate

C14H16F4N2O3 — CID 86800763

IUPAC3-(ethylcarbamoylamino)propyl 4-fluoro-2-(trifluoromethyl)benzoate
SMILESCCNC(=O)NCCCOC(=O)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C14H16F4N2O3/c1-2-19-13(22)20-6-3-7-23-12(21)10-5-4-9(15)8-11(10)14(16,17)18/h4-5,8H,2-3,6-7H2,1H3,(H2,19,20,22)
InChIKeyPPISOTCGAOEYEA-UHFFFAOYSA-N
MW336.29 g/mol
LogP2.71
Rot. Bonds6

About 3-(ethylcarbamoylamino)propyl 4-fluoro-2-(trifluoromethyl)benzoate

3-(ethylcarbamoylamino)propyl 4-fluoro-2-(trifluoromethyl)benzoate (PubChem CID 86800763) has the molecular formula C14H16F4N2O3 and a molecular weight of 336.29 g/mol. Its IUPAC name is 3-(ethylcarbamoylamino)propyl 4-fluoro-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name3-(ethylcarbamoylamino)propyl 4-fluoro-2-(trifluoromethyl)benzoate
PubChem CID86800763
Molecular FormulaC14H16F4N2O3
Molecular Weight336.29 g/mol
Exact Mass336.11
IUPAC Name3-(ethylcarbamoylamino)propyl 4-fluoro-2-(trifluoromethyl)benzoate
SMILESCCNC(=O)NCCCOC(=O)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C14H16F4N2O3/c1-2-19-13(22)20-6-3-7-23-12(21)10-5-4-9(15)8-11(10)14(16,17)18/h4-5,8H,2-3,6-7H2,1H3,(H2,19,20,22)
InChIKeyPPISOTCGAOEYEA-UHFFFAOYSA-N
XLogP2.71
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.29
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylamino)ethyl 4-fluoro-2-(trifluoromethyl)benzoate
CID 91693948
2,2-dimethylpropyl 4-fluoro-2-(trifluoromethyl)benzoate
CID 91730603
dibutyl 4-fluorobenzene-1,2-dicarboxylate
CID 23502472
3-(ethylcarbamoylamino)propyl 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate
CID 91642525
(2,3,4,5,6-pentafluorophenyl) 4-fluoro-2-(trifluoromethyl)benzoate
CID 91730898
tert-butyl 4-fluoro-2-(trifluoromethyl)benzenecarboperoxoate
CID 174629693
heptadecyl 2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739565
2-(ethylcarbamoylamino)ethyl 2-chloro-4-methylbenzoate
CID 100626423
2-(diethylamino)ethyl 5-fluoro-2-(trifluoromethyl)benzoate
CID 91698999
[2-(ethylcarbamoylamino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2554887
tetradecan-5-yl 4-fluoro-2-(trifluoromethyl)benzoate
CID 91731182
icosyl 2,4-difluorobenzoate
CID 91723271

Frequently Asked Questions

What is the IUPAC name of 3-(ethylcarbamoylamino)propyl 4-fluoro-2-(trifluoromethyl)benzoate?
The IUPAC name of 3-(ethylcarbamoylamino)propyl 4-fluoro-2-(trifluoromethyl)benzoate (CID 86800763) is 3-(ethylcarbamoylamino)propyl 4-fluoro-2-(trifluoromethyl)benzoate.
What is the SMILES notation for 3-(ethylcarbamoylamino)propyl 4-fluoro-2-(trifluoromethyl)benzoate?
The canonical SMILES for 3-(ethylcarbamoylamino)propyl 4-fluoro-2-(trifluoromethyl)benzoate is CCNC(=O)NCCCOC(=O)c1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 3-(ethylcarbamoylamino)propyl 4-fluoro-2-(trifluoromethyl)benzoate?
The InChIKey is PPISOTCGAOEYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F4N2O3/c1-2-19-13(22)20-6-3-7-23-12(21)10-5-4-9(15)8-11(10)14(16,17)18/h4-5,8H,2-3,6-7H2,1H3,(H2,19,20,22).
What are the key properties of 3-(ethylcarbamoylamino)propyl 4-fluoro-2-(trifluoromethyl)benzoate?
3-(ethylcarbamoylamino)propyl 4-fluoro-2-(trifluoromethyl)benzoate has a molecular weight of 336.29 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylcarbamoylamino)propyl 4-fluoro-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 86800763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).