N-(4-chloro-2-methylbutyl)-2,5-difluorobenzamide

C12H14ClF2NO — CID 114306301

IUPACN-(4-chloro-2-methylbutyl)-2,5-difluorobenzamide
SMILESCC(CCCl)CNC(=O)c1cc(F)ccc1F
InChIInChI=1S/C12H14ClF2NO/c1-8(4-5-13)7-16-12(17)10-6-9(14)2-3-11(10)15/h2-3,6,8H,4-5,7H2,1H3,(H,16,17)
InChIKeyXXMQIKJRNSBRAW-UHFFFAOYSA-N
MW261.70 g/mol
LogP2.96
Rot. Bonds5

About N-(4-chloro-2-methylbutyl)-2,5-difluorobenzamide

N-(4-chloro-2-methylbutyl)-2,5-difluorobenzamide (PubChem CID 114306301) has the molecular formula C12H14ClF2NO and a molecular weight of 261.70 g/mol. Its IUPAC name is N-(4-chloro-2-methylbutyl)-2,5-difluorobenzamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylbutyl)-2,5-difluorobenzamide
PubChem CID114306301
Molecular FormulaC12H14ClF2NO
Molecular Weight261.70 g/mol
Exact Mass261.07
IUPAC NameN-(4-chloro-2-methylbutyl)-2,5-difluorobenzamide
SMILESCC(CCCl)CNC(=O)c1cc(F)ccc1F
InChIInChI=1S/C12H14ClF2NO/c1-8(4-5-13)7-16-12(17)10-6-9(14)2-3-11(10)15/h2-3,6,8H,4-5,7H2,1H3,(H,16,17)
InChIKeyXXMQIKJRNSBRAW-UHFFFAOYSA-N
XLogP2.96
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.70
LogP ≤ 52.96
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)-5-fluoro-2-hydroxybenzamide
CID 115299603
N-(4-chloro-2-methylbutyl)-2-fluoro-5-(trifluoromethyl)benzamide
CID 114306055
N-(3-chlorobutyl)-2,5-difluorobenzamide
CID 114301989
N-(4-chlorobutan-2-yl)-2,5-difluorobenzamide
CID 83188294
5-[(5-chloro-2-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 82009047
N-(3-chloro-2-methylpropyl)-5-fluoro-2-methylbenzamide
CID 114302810
N-[(2R)-2-(ethylamino)propyl]-2,5-difluorobenzamide
CID 120651737
N-(4-chloro-2-methylbutyl)-2-fluoro-6-hydroxybenzamide
CID 107016840
N-(3-chloropropyl)-2,5-difluorobenzamide
CID 43133472
5-chloro-N-(4-chloro-2-methylbutyl)-2-methoxybenzamide
CID 114306224
2-chloro-N-(4-chloro-2-methylbutyl)-6-fluorobenzamide
CID 114306163
2-chloro-N-(4-chloro-2-methylbutyl)benzamide
CID 114306157

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylbutyl)-2,5-difluorobenzamide?
The IUPAC name of N-(4-chloro-2-methylbutyl)-2,5-difluorobenzamide (CID 114306301) is N-(4-chloro-2-methylbutyl)-2,5-difluorobenzamide.
What is the SMILES notation for N-(4-chloro-2-methylbutyl)-2,5-difluorobenzamide?
The canonical SMILES for N-(4-chloro-2-methylbutyl)-2,5-difluorobenzamide is CC(CCCl)CNC(=O)c1cc(F)ccc1F.
What is the InChIKey of N-(4-chloro-2-methylbutyl)-2,5-difluorobenzamide?
The InChIKey is XXMQIKJRNSBRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF2NO/c1-8(4-5-13)7-16-12(17)10-6-9(14)2-3-11(10)15/h2-3,6,8H,4-5,7H2,1H3,(H,16,17).
What are the key properties of N-(4-chloro-2-methylbutyl)-2,5-difluorobenzamide?
N-(4-chloro-2-methylbutyl)-2,5-difluorobenzamide has a molecular weight of 261.70 g/mol, XLogP of 2.96, 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)-2,5-difluorobenzamide is sourced from PubChem (CID 114306301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).