N-[2-(chloromethyl)-2-ethylbutyl]-3,4,5-trifluorobenzamide

C14H17ClF3NO — CID 106253344

IUPACN-[2-(chloromethyl)-2-ethylbutyl]-3,4,5-trifluorobenzamide
SMILESCCC(CC)(CCl)CNC(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H17ClF3NO/c1-3-14(4-2,7-15)8-19-13(20)9-5-10(16)12(18)11(17)6-9/h5-6H,3-4,7-8H2,1-2H3,(H,19,20)
InChIKeyFWSMNPOYBLRHGR-UHFFFAOYSA-N
MW307.74 g/mol
LogP3.88
Rot. Bonds6

About N-[2-(chloromethyl)-2-ethylbutyl]-3,4,5-trifluorobenzamide

N-[2-(chloromethyl)-2-ethylbutyl]-3,4,5-trifluorobenzamide (PubChem CID 106253344) has the molecular formula C14H17ClF3NO and a molecular weight of 307.74 g/mol. Its IUPAC name is N-[2-(chloromethyl)-2-ethylbutyl]-3,4,5-trifluorobenzamide.

Molecular Properties

Compound NameN-[2-(chloromethyl)-2-ethylbutyl]-3,4,5-trifluorobenzamide
PubChem CID106253344
Molecular FormulaC14H17ClF3NO
Molecular Weight307.74 g/mol
Exact Mass307.10
IUPAC NameN-[2-(chloromethyl)-2-ethylbutyl]-3,4,5-trifluorobenzamide
SMILESCCC(CC)(CCl)CNC(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H17ClF3NO/c1-3-14(4-2,7-15)8-19-13(20)9-5-10(16)12(18)11(17)6-9/h5-6H,3-4,7-8H2,1-2H3,(H,19,20)
InChIKeyFWSMNPOYBLRHGR-UHFFFAOYSA-N
XLogP3.88
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[2-(chloromethyl)-2-ethylbutyl]-3,4,5-trifluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-amino-2,2-dimethylbutyl)-3,4,5-trifluorobenzamide
CID 106139619
N-[2-(chloromethyl)-2-ethylbutyl]-4-hydroxybenzamide
CID 106253561
2,2-dimethyl-3-[(3,4,5-trifluorobenzoyl)amino]propanoic acid
CID 81369137
ethyl 2-[(3,4,5-trifluorobenzoyl)amino]acetate
CID 63186625
N-[2-(chloromethyl)-2-ethylbutyl]-1H-pyrazole-4-carboxamide
CID 106253346
4-amino-N-(2,2-dimethylbutyl)-3,5-difluorobenzamide
CID 103464640
3,4,5-trifluoro-N-[2-(methanesulfonamido)-2-methylpropyl]benzamide
CID 63862461
3,4,5-trifluoro-N-(2-oxopropyl)benzamide
CID 64997335
N-(3-chloro-2,2-dimethylpropyl)-3,4-difluorobenzamide
CID 115364677
4-chloro-N-[2-(chloromethyl)-2-ethylbutyl]-2-hydroxybenzamide
CID 106253885
N-[2-(chloromethyl)-2-ethylbutyl]quinoline-6-carboxamide
CID 106253497
N-[2-(chloromethyl)-2-ethylbutyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 106253171

Frequently Asked Questions

What is the IUPAC name of N-[2-(chloromethyl)-2-ethylbutyl]-3,4,5-trifluorobenzamide?
The IUPAC name of N-[2-(chloromethyl)-2-ethylbutyl]-3,4,5-trifluorobenzamide (CID 106253344) is N-[2-(chloromethyl)-2-ethylbutyl]-3,4,5-trifluorobenzamide.
What is the SMILES notation for N-[2-(chloromethyl)-2-ethylbutyl]-3,4,5-trifluorobenzamide?
The canonical SMILES for N-[2-(chloromethyl)-2-ethylbutyl]-3,4,5-trifluorobenzamide is CCC(CC)(CCl)CNC(=O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of N-[2-(chloromethyl)-2-ethylbutyl]-3,4,5-trifluorobenzamide?
The InChIKey is FWSMNPOYBLRHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClF3NO/c1-3-14(4-2,7-15)8-19-13(20)9-5-10(16)12(18)11(17)6-9/h5-6H,3-4,7-8H2,1-2H3,(H,19,20).
What are the key properties of N-[2-(chloromethyl)-2-ethylbutyl]-3,4,5-trifluorobenzamide?
N-[2-(chloromethyl)-2-ethylbutyl]-3,4,5-trifluorobenzamide has a molecular weight of 307.74 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(chloromethyl)-2-ethylbutyl]-3,4,5-trifluorobenzamide is sourced from PubChem (CID 106253344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).