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

C12H13ClF3NO — CID 114303732

IUPACN-(1-chloro-2-methylbutan-2-yl)-2,3,4-trifluorobenzamide
SMILESCCC(C)(CCl)NC(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H13ClF3NO/c1-3-12(2,6-13)17-11(18)7-4-5-8(14)10(16)9(7)15/h4-5H,3,6H2,1-2H3,(H,17,18)
InChIKeyZSIKRZNVIOQWTN-UHFFFAOYSA-N
MW279.69 g/mol
LogP3.24
Rot. Bonds4

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

N-(1-chloro-2-methylbutan-2-yl)-2,3,4-trifluorobenzamide (PubChem CID 114303732) has the molecular formula C12H13ClF3NO and a molecular weight of 279.69 g/mol. Its IUPAC name is N-(1-chloro-2-methylbutan-2-yl)-2,3,4-trifluorobenzamide.

Molecular Properties

Compound NameN-(1-chloro-2-methylbutan-2-yl)-2,3,4-trifluorobenzamide
PubChem CID114303732
Molecular FormulaC12H13ClF3NO
Molecular Weight279.69 g/mol
Exact Mass279.06
IUPAC NameN-(1-chloro-2-methylbutan-2-yl)-2,3,4-trifluorobenzamide
SMILESCCC(C)(CCl)NC(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H13ClF3NO/c1-3-12(2,6-13)17-11(18)7-4-5-8(14)10(16)9(7)15/h4-5H,3,6H2,1-2H3,(H,17,18)
InChIKeyZSIKRZNVIOQWTN-UHFFFAOYSA-N
XLogP3.24
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 ≤ 53.24
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-[3-(chloromethyl)pentan-3-yl]-2,3,4-trifluorobenzamide
CID 114304552
N-(1-chloro-2-methylbutan-2-yl)-2-fluorobenzamide
CID 114303803
2,4-dichloro-N-(1-chloro-2-methylbutan-2-yl)benzamide
CID 114303802
2-chloro-N-(1-chloro-2-methylbutan-2-yl)benzamide
CID 114303738
3-methyl-3-[(2,3,4-trifluorobenzoyl)amino]butanoic acid
CID 79749914
N-(1-chloro-2-methylbutan-2-yl)-2-fluoro-6-hydroxybenzamide
CID 107016825
2-methyl-2-[(2,3,4-trifluorobenzoyl)amino]pentanoic acid
CID 79749694
2-chloro-N-(1-chloro-2-methylbutan-2-yl)-4-methylbenzamide
CID 106863915
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,3-difluorobenzamide
CID 114010884
2-bromo-4-chloro-N-(1,3-dichloro-2-methylpropan-2-yl)benzamide
CID 107994107
2-chloro-N-(1-chloro-2-methylbutan-2-yl)-5-hydroxybenzamide
CID 106503133
N-(4-chloro-2,2-dimethylbutyl)-2,3,4-trifluorobenzamide
CID 106142636

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-2-methylbutan-2-yl)-2,3,4-trifluorobenzamide?
The IUPAC name of N-(1-chloro-2-methylbutan-2-yl)-2,3,4-trifluorobenzamide (CID 114303732) is N-(1-chloro-2-methylbutan-2-yl)-2,3,4-trifluorobenzamide.
What is the SMILES notation for N-(1-chloro-2-methylbutan-2-yl)-2,3,4-trifluorobenzamide?
The canonical SMILES for N-(1-chloro-2-methylbutan-2-yl)-2,3,4-trifluorobenzamide is CCC(C)(CCl)NC(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of N-(1-chloro-2-methylbutan-2-yl)-2,3,4-trifluorobenzamide?
The InChIKey is ZSIKRZNVIOQWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO/c1-3-12(2,6-13)17-11(18)7-4-5-8(14)10(16)9(7)15/h4-5H,3,6H2,1-2H3,(H,17,18).
What are the key properties of N-(1-chloro-2-methylbutan-2-yl)-2,3,4-trifluorobenzamide?
N-(1-chloro-2-methylbutan-2-yl)-2,3,4-trifluorobenzamide has a molecular weight of 279.69 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-2-methylbutan-2-yl)-2,3,4-trifluorobenzamide is sourced from PubChem (CID 114303732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).