N-[2-(carbamoylamino)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide

C11H11F4N3O2 — CID 78993906

IUPACN-[2-(carbamoylamino)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide
SMILESNC(=O)NCCNC(=O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C11H11F4N3O2/c12-8-2-1-6(5-7(8)11(13,14)15)9(19)17-3-4-18-10(16)20/h1-2,5H,3-4H2,(H,17,19)(H3,16,18,20)
InChIKeySVSTWLJYTKPAAN-UHFFFAOYSA-N
MW293.22 g/mol
LogP1.24
Rot. Bonds4

About N-[2-(carbamoylamino)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide

N-[2-(carbamoylamino)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide (PubChem CID 78993906) has the molecular formula C11H11F4N3O2 and a molecular weight of 293.22 g/mol. Its IUPAC name is N-[2-(carbamoylamino)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(carbamoylamino)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide
PubChem CID78993906
Molecular FormulaC11H11F4N3O2
Molecular Weight293.22 g/mol
Exact Mass293.08
IUPAC NameN-[2-(carbamoylamino)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide
SMILESNC(=O)NCCNC(=O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C11H11F4N3O2/c12-8-2-1-6(5-7(8)11(13,14)15)9(19)17-3-4-18-10(16)20/h1-2,5H,3-4H2,(H,17,19)(H3,16,18,20)
InChIKeySVSTWLJYTKPAAN-UHFFFAOYSA-N
XLogP1.24
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.22
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-(2-oxopropyl)-3-(trifluoromethyl)benzamide
CID 64996833
N-[2-(carbamoylamino)ethyl]-4-fluoro-3-methylbenzamide
CID 78995301
4-fluoro-N-(4-hydroxypentyl)-3-(trifluoromethyl)benzamide
CID 107300108
[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]thiourea
CID 65216860
3-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-hydroxypropanoic acid
CID 66165014
N-(3-aminopropyl)-3-fluoro-4-(trifluoromethyl)benzamide
CID 118973559
4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-(trifluoromethyl)benzamide
CID 65037242
N-[(2R)-2-amino-2-cyclopropylethyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 124550256
4-fluoro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-3-(trifluoromethyl)benzamide
CID 104955156
4-fluoro-N-[(1-methylpyrrol-3-yl)methyl]-3-(trifluoromethyl)benzamide
CID 103721975
N-(1-amino-2-methylpropan-2-yl)-4-fluoro-3-(trifluoromethyl)benzamide;hydrochloride
CID 119524337
N-(4-amino-4-oxobutyl)-4-bromo-3-(trifluoromethyl)benzamide
CID 81449301

Frequently Asked Questions

What is the IUPAC name of N-[2-(carbamoylamino)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(carbamoylamino)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide (CID 78993906) is N-[2-(carbamoylamino)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(carbamoylamino)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(carbamoylamino)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide is NC(=O)NCCNC(=O)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of N-[2-(carbamoylamino)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide?
The InChIKey is SVSTWLJYTKPAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F4N3O2/c12-8-2-1-6(5-7(8)11(13,14)15)9(19)17-3-4-18-10(16)20/h1-2,5H,3-4H2,(H,17,19)(H3,16,18,20).
What are the key properties of N-[2-(carbamoylamino)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide?
N-[2-(carbamoylamino)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide has a molecular weight of 293.22 g/mol, XLogP of 1.24, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(carbamoylamino)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 78993906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).