N-(4-chloro-2-methylbutyl)-2-fluoro-5-(trifluoromethyl)benzamide

C13H14ClF4NO — CID 114306055

IUPACN-(4-chloro-2-methylbutyl)-2-fluoro-5-(trifluoromethyl)benzamide
SMILESCC(CCCl)CNC(=O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C13H14ClF4NO/c1-8(4-5-14)7-19-12(20)10-6-9(13(16,17)18)2-3-11(10)15/h2-3,6,8H,4-5,7H2,1H3,(H,19,20)
InChIKeyLBRWOGLLICZXAE-UHFFFAOYSA-N
MW311.71 g/mol
LogP3.84
Rot. Bonds5

About N-(4-chloro-2-methylbutyl)-2-fluoro-5-(trifluoromethyl)benzamide

N-(4-chloro-2-methylbutyl)-2-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 114306055) has the molecular formula C13H14ClF4NO and a molecular weight of 311.71 g/mol. Its IUPAC name is N-(4-chloro-2-methylbutyl)-2-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylbutyl)-2-fluoro-5-(trifluoromethyl)benzamide
PubChem CID114306055
Molecular FormulaC13H14ClF4NO
Molecular Weight311.71 g/mol
Exact Mass311.07
IUPAC NameN-(4-chloro-2-methylbutyl)-2-fluoro-5-(trifluoromethyl)benzamide
SMILESCC(CCCl)CNC(=O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C13H14ClF4NO/c1-8(4-5-14)7-19-12(20)10-6-9(13(16,17)18)2-3-11(10)15/h2-3,6,8H,4-5,7H2,1H3,(H,19,20)
InChIKeyLBRWOGLLICZXAE-UHFFFAOYSA-N
XLogP3.84
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.71
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-2-methylbutyl)-2,5-difluorobenzamide
CID 114306301
2-fluoro-N-(2,2,3,3-tetrafluoropropyl)-5-(trifluoromethyl)benzamide
CID 103528324
N-(1-chloro-2-methylpropan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide
CID 113271226
N-[2-(2-chloroethoxy)ethyl]-2-fluoro-5-(trifluoromethyl)benzamide
CID 114297513
N-(2-amino-2-methylpropyl)-2-fluoro-5-(trifluoromethyl)benzamide
CID 81482573
N-(4-chloro-2-methylbutyl)-5-fluoro-2-hydroxybenzamide
CID 115299603
5-[(5-chloro-2-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 82009047
2-fluoro-N-(3-methylbutan-2-yl)-5-(trifluoromethyl)benzamide
CID 18712129
2-fluoro-N-(3-methylbut-2-enyl)-5-(trifluoromethyl)benzamide
CID 103528233
N-(4-chloro-2-methylbutyl)-2-fluoro-6-hydroxybenzamide
CID 107016840
5-chloro-N-(4-chloro-2-methylbutyl)-2-methoxybenzamide
CID 114306224
2-chloro-N-(4-chloro-2-methylbutyl)-6-fluorobenzamide
CID 114306163

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylbutyl)-2-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-(4-chloro-2-methylbutyl)-2-fluoro-5-(trifluoromethyl)benzamide (CID 114306055) is N-(4-chloro-2-methylbutyl)-2-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(4-chloro-2-methylbutyl)-2-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-(4-chloro-2-methylbutyl)-2-fluoro-5-(trifluoromethyl)benzamide is CC(CCCl)CNC(=O)c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of N-(4-chloro-2-methylbutyl)-2-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is LBRWOGLLICZXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF4NO/c1-8(4-5-14)7-19-12(20)10-6-9(13(16,17)18)2-3-11(10)15/h2-3,6,8H,4-5,7H2,1H3,(H,19,20).
What are the key properties of N-(4-chloro-2-methylbutyl)-2-fluoro-5-(trifluoromethyl)benzamide?
N-(4-chloro-2-methylbutyl)-2-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 311.71 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylbutyl)-2-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 114306055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).