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

C14H18F3N3O2 — CID 108574424

IUPACN-[2-(diethylcarbamoylamino)ethyl]-2,3,4-trifluorobenzamide
SMILESCCN(CC)C(=O)NCCNC(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C14H18F3N3O2/c1-3-20(4-2)14(22)19-8-7-18-13(21)9-5-6-10(15)12(17)11(9)16/h5-6H,3-4,7-8H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyVHKXQPKMZDGTOK-UHFFFAOYSA-N
MW317.31 g/mol
LogP1.89
Rot. Bonds6

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

N-[2-(diethylcarbamoylamino)ethyl]-2,3,4-trifluorobenzamide (PubChem CID 108574424) has the molecular formula C14H18F3N3O2 and a molecular weight of 317.31 g/mol. Its IUPAC name is N-[2-(diethylcarbamoylamino)ethyl]-2,3,4-trifluorobenzamide.

Molecular Properties

Compound NameN-[2-(diethylcarbamoylamino)ethyl]-2,3,4-trifluorobenzamide
PubChem CID108574424
Molecular FormulaC14H18F3N3O2
Molecular Weight317.31 g/mol
Exact Mass317.14
IUPAC NameN-[2-(diethylcarbamoylamino)ethyl]-2,3,4-trifluorobenzamide
SMILESCCN(CC)C(=O)NCCNC(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C14H18F3N3O2/c1-3-20(4-2)14(22)19-8-7-18-13(21)9-5-6-10(15)12(17)11(9)16/h5-6H,3-4,7-8H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyVHKXQPKMZDGTOK-UHFFFAOYSA-N
XLogP1.89
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 51.89
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

ethyl N-[2-[(2,3,4-trifluorobenzoyl)amino]ethyl]carbamate
CID 108574418
N-(2-bromoethyl)-2,3,4-trifluorobenzamide
CID 79749872
butyl N-[2-[(2,3,4-trifluorobenzoyl)amino]ethyl]carbamate
CID 108574426
N-[2-[(3,4-dimethylbenzoyl)amino]ethyl]-2,3,4-trifluorobenzamide
CID 108542898
N-(4-bromobutyl)-2,3,4-trifluorobenzamide
CID 106845799
2,3,4-trifluoro-N-(5-hydroxypentyl)benzamide
CID 108797326
2,3,4-trifluoro-N-(2-methylprop-2-enyl)benzamide
CID 91723454
N-(4-chlorobutyl)-2,3,4-trifluorobenzamide
CID 106845363
N-[2-(cyclopropanecarbonylamino)ethyl]-2,3,4-trifluorobenzamide
CID 108542400
2,3,4-trifluoro-N-[2-[(2-phenylacetyl)amino]ethyl]benzamide
CID 108539998
N-[2-(3-chloropropanoylamino)ethyl]-2,3,4-trifluorobenzamide
CID 108574420
N-(cyanomethyl)-N-ethyl-2,3,4-trifluorobenzamide
CID 79017496

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylcarbamoylamino)ethyl]-2,3,4-trifluorobenzamide?
The IUPAC name of N-[2-(diethylcarbamoylamino)ethyl]-2,3,4-trifluorobenzamide (CID 108574424) is N-[2-(diethylcarbamoylamino)ethyl]-2,3,4-trifluorobenzamide.
What is the SMILES notation for N-[2-(diethylcarbamoylamino)ethyl]-2,3,4-trifluorobenzamide?
The canonical SMILES for N-[2-(diethylcarbamoylamino)ethyl]-2,3,4-trifluorobenzamide is CCN(CC)C(=O)NCCNC(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of N-[2-(diethylcarbamoylamino)ethyl]-2,3,4-trifluorobenzamide?
The InChIKey is VHKXQPKMZDGTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O2/c1-3-20(4-2)14(22)19-8-7-18-13(21)9-5-6-10(15)12(17)11(9)16/h5-6H,3-4,7-8H2,1-2H3,(H,18,21)(H,19,22).
What are the key properties of N-[2-(diethylcarbamoylamino)ethyl]-2,3,4-trifluorobenzamide?
N-[2-(diethylcarbamoylamino)ethyl]-2,3,4-trifluorobenzamide has a molecular weight of 317.31 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylcarbamoylamino)ethyl]-2,3,4-trifluorobenzamide is sourced from PubChem (CID 108574424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).