N-[2-(cyclopropanecarbonylamino)ethyl]-2,3,4-trifluorobenzamide

C13H13F3N2O2 — CID 108542400

IUPACN-[2-(cyclopropanecarbonylamino)ethyl]-2,3,4-trifluorobenzamide
SMILESO=C(NCCNC(=O)C1CC1)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H13F3N2O2/c14-9-4-3-8(10(15)11(9)16)13(20)18-6-5-17-12(19)7-1-2-7/h3-4,7H,1-2,5-6H2,(H,17,19)(H,18,20)
InChIKeyABMDWDXIHWZCRZ-UHFFFAOYSA-N
MW286.25 g/mol
LogP1.36
Rot. Bonds5

About N-[2-(cyclopropanecarbonylamino)ethyl]-2,3,4-trifluorobenzamide

N-[2-(cyclopropanecarbonylamino)ethyl]-2,3,4-trifluorobenzamide (PubChem CID 108542400) has the molecular formula C13H13F3N2O2 and a molecular weight of 286.25 g/mol. Its IUPAC name is N-[2-(cyclopropanecarbonylamino)ethyl]-2,3,4-trifluorobenzamide.

Molecular Properties

Compound NameN-[2-(cyclopropanecarbonylamino)ethyl]-2,3,4-trifluorobenzamide
PubChem CID108542400
Molecular FormulaC13H13F3N2O2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC NameN-[2-(cyclopropanecarbonylamino)ethyl]-2,3,4-trifluorobenzamide
SMILESO=C(NCCNC(=O)C1CC1)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H13F3N2O2/c14-9-4-3-8(10(15)11(9)16)13(20)18-6-5-17-12(19)7-1-2-7/h3-4,7H,1-2,5-6H2,(H,17,19)(H,18,20)
InChIKeyABMDWDXIHWZCRZ-UHFFFAOYSA-N
XLogP1.36
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromoethyl)-2,3,4-trifluorobenzamide
CID 79749872
N-[2-(cyclopropanecarbonylamino)ethyl]-2-fluoro-5-methylbenzamide
CID 113230363
N-(4-bromobutyl)-2,3,4-trifluorobenzamide
CID 106845799
N-[2-(cyclopropanecarbonylamino)ethyl]-3,4,5-trifluorobenzamide
CID 115610674
N-[2-(cyclopropanecarbonylamino)ethyl]-3-fluoro-2-(methylamino)pyridine-4-carboxamide
CID 105387425
N-[3-(2-bromoethoxy)propyl]-2,3,4-trifluorobenzamide
CID 114171422
N-pentyl-1-(2,3,4-trifluorobenzoyl)piperidine-4-carboxamide
CID 113005611
N-(4-chlorobutyl)-2,3,4-trifluorobenzamide
CID 106845363
2,3,4-trifluoro-N-(5-hydroxypentyl)benzamide
CID 108797326
N-[2-(3-chloropropanoylamino)ethyl]-2,3,4-trifluorobenzamide
CID 108574420
2,3,4-trifluoro-N-[2-[(2-phenylacetyl)amino]ethyl]benzamide
CID 108539998
3-amino-N-[2-(cyclopropanecarbonylamino)ethyl]-4-fluorobenzamide
CID 115738037

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropanecarbonylamino)ethyl]-2,3,4-trifluorobenzamide?
The IUPAC name of N-[2-(cyclopropanecarbonylamino)ethyl]-2,3,4-trifluorobenzamide (CID 108542400) is N-[2-(cyclopropanecarbonylamino)ethyl]-2,3,4-trifluorobenzamide.
What is the SMILES notation for N-[2-(cyclopropanecarbonylamino)ethyl]-2,3,4-trifluorobenzamide?
The canonical SMILES for N-[2-(cyclopropanecarbonylamino)ethyl]-2,3,4-trifluorobenzamide is O=C(NCCNC(=O)C1CC1)c1ccc(F)c(F)c1F.
What is the InChIKey of N-[2-(cyclopropanecarbonylamino)ethyl]-2,3,4-trifluorobenzamide?
The InChIKey is ABMDWDXIHWZCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2/c14-9-4-3-8(10(15)11(9)16)13(20)18-6-5-17-12(19)7-1-2-7/h3-4,7H,1-2,5-6H2,(H,17,19)(H,18,20).
What are the key properties of N-[2-(cyclopropanecarbonylamino)ethyl]-2,3,4-trifluorobenzamide?
N-[2-(cyclopropanecarbonylamino)ethyl]-2,3,4-trifluorobenzamide has a molecular weight of 286.25 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropanecarbonylamino)ethyl]-2,3,4-trifluorobenzamide is sourced from PubChem (CID 108542400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).