N-(1-bromo-4-methylpentan-2-yl)-2,6-difluoro-3-methylbenzamide

C14H18BrF2NO — CID 82817962

IUPACN-(1-bromo-4-methylpentan-2-yl)-2,6-difluoro-3-methylbenzamide
SMILESCc1ccc(F)c(C(=O)NC(CBr)CC(C)C)c1F
InChIInChI=1S/C14H18BrF2NO/c1-8(2)6-10(7-15)18-14(19)12-11(16)5-4-9(3)13(12)17/h4-5,8,10H,6-7H2,1-3H3,(H,18,19)
InChIKeyNQIOFLHTADEVIM-UHFFFAOYSA-N
MW334.20 g/mol
LogP3.81
Rot. Bonds5

About N-(1-bromo-4-methylpentan-2-yl)-2,6-difluoro-3-methylbenzamide

N-(1-bromo-4-methylpentan-2-yl)-2,6-difluoro-3-methylbenzamide (PubChem CID 82817962) has the molecular formula C14H18BrF2NO and a molecular weight of 334.20 g/mol. Its IUPAC name is N-(1-bromo-4-methylpentan-2-yl)-2,6-difluoro-3-methylbenzamide.

Molecular Properties

Compound NameN-(1-bromo-4-methylpentan-2-yl)-2,6-difluoro-3-methylbenzamide
PubChem CID82817962
Molecular FormulaC14H18BrF2NO
Molecular Weight334.20 g/mol
Exact Mass333.05
IUPAC NameN-(1-bromo-4-methylpentan-2-yl)-2,6-difluoro-3-methylbenzamide
SMILESCc1ccc(F)c(C(=O)NC(CBr)CC(C)C)c1F
InChIInChI=1S/C14H18BrF2NO/c1-8(2)6-10(7-15)18-14(19)12-11(16)5-4-9(3)13(12)17/h4-5,8,10H,6-7H2,1-3H3,(H,18,19)
InChIKeyNQIOFLHTADEVIM-UHFFFAOYSA-N
XLogP3.81
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 53.81
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-(1-bromopropan-2-yl)-2,6-difluoro-3-methylbenzamide
CID 82818849
(2S)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-4-methylpentanoic acid
CID 82815432
methyl 2-[(2,6-difluoro-3-methylbenzoyl)amino]-4-methylpentanoate
CID 82799828
2,6-difluoro-N-(1-hydroxybutan-2-yl)-3-methylbenzamide
CID 82815553
2-[(2,6-difluoro-3-methylbenzoyl)amino]propanoic acid
CID 82815283
2,6-difluoro-3-methyl-N-(3-oxobutan-2-yl)benzamide
CID 82814887
N-(1-aminopentan-2-yl)-2,6-difluoro-3-methylbenzamide
CID 82816022
2,6-difluoro-N-(5-hydroxypentan-2-yl)-3-methylbenzamide
CID 82816389
2,6-difluoro-N-(1-hydroxy-4-methylpentan-2-yl)benzamide
CID 61247337
N-(1-bromo-4-methylpentan-2-yl)-2,5-dimethylbenzamide
CID 113274960
(2S,3R)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-3-hydroxybutanoic acid
CID 104965038
N-(1-bromo-4-methylpentan-2-yl)-2-(2,3-difluorophenyl)acetamide
CID 114311830

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-4-methylpentan-2-yl)-2,6-difluoro-3-methylbenzamide?
The IUPAC name of N-(1-bromo-4-methylpentan-2-yl)-2,6-difluoro-3-methylbenzamide (CID 82817962) is N-(1-bromo-4-methylpentan-2-yl)-2,6-difluoro-3-methylbenzamide.
What is the SMILES notation for N-(1-bromo-4-methylpentan-2-yl)-2,6-difluoro-3-methylbenzamide?
The canonical SMILES for N-(1-bromo-4-methylpentan-2-yl)-2,6-difluoro-3-methylbenzamide is Cc1ccc(F)c(C(=O)NC(CBr)CC(C)C)c1F.
What is the InChIKey of N-(1-bromo-4-methylpentan-2-yl)-2,6-difluoro-3-methylbenzamide?
The InChIKey is NQIOFLHTADEVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF2NO/c1-8(2)6-10(7-15)18-14(19)12-11(16)5-4-9(3)13(12)17/h4-5,8,10H,6-7H2,1-3H3,(H,18,19).
What are the key properties of N-(1-bromo-4-methylpentan-2-yl)-2,6-difluoro-3-methylbenzamide?
N-(1-bromo-4-methylpentan-2-yl)-2,6-difluoro-3-methylbenzamide has a molecular weight of 334.20 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-4-methylpentan-2-yl)-2,6-difluoro-3-methylbenzamide is sourced from PubChem (CID 82817962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).