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

C12H12ClF3N2O2 — CID 108574420

IUPACN-[2-(3-chloropropanoylamino)ethyl]-2,3,4-trifluorobenzamide
SMILESO=C(CCCl)NCCNC(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H12ClF3N2O2/c13-4-3-9(19)17-5-6-18-12(20)7-1-2-8(14)11(16)10(7)15/h1-2H,3-6H2,(H,17,19)(H,18,20)
InChIKeyNEGUMURWNGCFRF-UHFFFAOYSA-N
MW308.69 g/mol
LogP1.58
Rot. Bonds6

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

N-[2-(3-chloropropanoylamino)ethyl]-2,3,4-trifluorobenzamide (PubChem CID 108574420) has the molecular formula C12H12ClF3N2O2 and a molecular weight of 308.69 g/mol. Its IUPAC name is N-[2-(3-chloropropanoylamino)ethyl]-2,3,4-trifluorobenzamide.

Molecular Properties

Compound NameN-[2-(3-chloropropanoylamino)ethyl]-2,3,4-trifluorobenzamide
PubChem CID108574420
Molecular FormulaC12H12ClF3N2O2
Molecular Weight308.69 g/mol
Exact Mass308.05
IUPAC NameN-[2-(3-chloropropanoylamino)ethyl]-2,3,4-trifluorobenzamide
SMILESO=C(CCCl)NCCNC(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H12ClF3N2O2/c13-4-3-9(19)17-5-6-18-12(20)7-1-2-8(14)11(16)10(7)15/h1-2H,3-6H2,(H,17,19)(H,18,20)
InChIKeyNEGUMURWNGCFRF-UHFFFAOYSA-N
XLogP1.58
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.69
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorobutyl)-2,3,4-trifluorobenzamide
CID 106845363
2,3,4-trifluoro-N-[2-[(2-phenylacetyl)amino]ethyl]benzamide
CID 108539998
N-[3-(2-chloroethoxy)propyl]-2,3,4-trifluorobenzamide
CID 114171307
N-[2-(4-chlorobutanoylamino)ethyl]-2-fluorobenzamide
CID 108570802
N-(2-bromoethyl)-2,3,4-trifluorobenzamide
CID 79749872
2,3,4-trifluoro-N-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethyl]benzamide
CID 108542900
7-[(2,3,4-trifluorobenzoyl)amino]heptanoic acid
CID 79757091
2,3,4-trifluoro-N-(5-hydroxypentyl)benzamide
CID 108797326
N-(4-bromobutyl)-2,3,4-trifluorobenzamide
CID 106845799
N-[2-(cyclopropanecarbonylamino)ethyl]-2,3,4-trifluorobenzamide
CID 108542400
2,3,4-trifluoro-N-(6-iodohexyl)benzamide
CID 107848024
N-[[4-(chloromethyl)phenyl]methyl]-2,3,4-trifluorobenzamide
CID 107233561

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloropropanoylamino)ethyl]-2,3,4-trifluorobenzamide?
The IUPAC name of N-[2-(3-chloropropanoylamino)ethyl]-2,3,4-trifluorobenzamide (CID 108574420) is N-[2-(3-chloropropanoylamino)ethyl]-2,3,4-trifluorobenzamide.
What is the SMILES notation for N-[2-(3-chloropropanoylamino)ethyl]-2,3,4-trifluorobenzamide?
The canonical SMILES for N-[2-(3-chloropropanoylamino)ethyl]-2,3,4-trifluorobenzamide is O=C(CCCl)NCCNC(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of N-[2-(3-chloropropanoylamino)ethyl]-2,3,4-trifluorobenzamide?
The InChIKey is NEGUMURWNGCFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N2O2/c13-4-3-9(19)17-5-6-18-12(20)7-1-2-8(14)11(16)10(7)15/h1-2H,3-6H2,(H,17,19)(H,18,20).
What are the key properties of N-[2-(3-chloropropanoylamino)ethyl]-2,3,4-trifluorobenzamide?
N-[2-(3-chloropropanoylamino)ethyl]-2,3,4-trifluorobenzamide has a molecular weight of 308.69 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloropropanoylamino)ethyl]-2,3,4-trifluorobenzamide is sourced from PubChem (CID 108574420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).