N-(1-chloro-3-methylbutan-2-yl)-3,4,5-trifluorobenzamide

C12H13ClF3NO — CID 113273517

IUPACN-(1-chloro-3-methylbutan-2-yl)-3,4,5-trifluorobenzamide
SMILESCC(C)C(CCl)NC(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H13ClF3NO/c1-6(2)10(5-13)17-12(18)7-3-8(14)11(16)9(15)4-7/h3-4,6,10H,5H2,1-2H3,(H,17,18)
InChIKeyLQNGUGFZEOXPNG-UHFFFAOYSA-N
MW279.69 g/mol
LogP3.10
Rot. Bonds4

About N-(1-chloro-3-methylbutan-2-yl)-3,4,5-trifluorobenzamide

N-(1-chloro-3-methylbutan-2-yl)-3,4,5-trifluorobenzamide (PubChem CID 113273517) has the molecular formula C12H13ClF3NO and a molecular weight of 279.69 g/mol. Its IUPAC name is N-(1-chloro-3-methylbutan-2-yl)-3,4,5-trifluorobenzamide.

Molecular Properties

Compound NameN-(1-chloro-3-methylbutan-2-yl)-3,4,5-trifluorobenzamide
PubChem CID113273517
Molecular FormulaC12H13ClF3NO
Molecular Weight279.69 g/mol
Exact Mass279.06
IUPAC NameN-(1-chloro-3-methylbutan-2-yl)-3,4,5-trifluorobenzamide
SMILESCC(C)C(CCl)NC(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H13ClF3NO/c1-6(2)10(5-13)17-12(18)7-3-8(14)11(16)9(15)4-7/h3-4,6,10H,5H2,1-2H3,(H,17,18)
InChIKeyLQNGUGFZEOXPNG-UHFFFAOYSA-N
XLogP3.10
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.69
LogP ≤ 53.10
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'}

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Related Compounds

N-(1-chloro-3-methylbutan-2-yl)-3-fluoro-4-methylbenzamide
CID 114305513
3,4,5-trifluoro-N-propan-2-ylbenzamide
CID 63187718
4-chloro-N-(1-chloro-3-methylbutan-2-yl)benzamide
CID 114305535
N-(1-chloro-3-methylbutan-2-yl)-2,6-difluorobenzamide
CID 114305446
3-bromo-5-chloro-N-(1-chloro-3-methylbutan-2-yl)benzamide
CID 107941583
N-(1-chloro-3-methylbutan-2-yl)-3-methylbenzamide
CID 114305541
N-(4-bromopentan-2-yl)-3,4,5-trifluorobenzamide
CID 113376787
N-(2-chloro-1-phenylethyl)-3,4,5-trifluorobenzamide
CID 114300143
3,5-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide
CID 79247363
ethyl 2-[(3,4,5-trifluorobenzoyl)amino]propanoate
CID 63186715
N-(1-chloro-3-methylbutan-2-yl)-4-(dimethylamino)benzamide
CID 114305447
3,4,5-trifluoro-N-pent-4-en-2-ylbenzamide
CID 115631311

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-3-methylbutan-2-yl)-3,4,5-trifluorobenzamide?
The IUPAC name of N-(1-chloro-3-methylbutan-2-yl)-3,4,5-trifluorobenzamide (CID 113273517) is N-(1-chloro-3-methylbutan-2-yl)-3,4,5-trifluorobenzamide.
What is the SMILES notation for N-(1-chloro-3-methylbutan-2-yl)-3,4,5-trifluorobenzamide?
The canonical SMILES for N-(1-chloro-3-methylbutan-2-yl)-3,4,5-trifluorobenzamide is CC(C)C(CCl)NC(=O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of N-(1-chloro-3-methylbutan-2-yl)-3,4,5-trifluorobenzamide?
The InChIKey is LQNGUGFZEOXPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO/c1-6(2)10(5-13)17-12(18)7-3-8(14)11(16)9(15)4-7/h3-4,6,10H,5H2,1-2H3,(H,17,18).
What are the key properties of N-(1-chloro-3-methylbutan-2-yl)-3,4,5-trifluorobenzamide?
N-(1-chloro-3-methylbutan-2-yl)-3,4,5-trifluorobenzamide has a molecular weight of 279.69 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-3-methylbutan-2-yl)-3,4,5-trifluorobenzamide is sourced from PubChem (CID 113273517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).