N-(1-chlorobutan-2-yl)-3,4-difluorobenzamide

C11H12ClF2NO — CID 114294264

IUPACN-(1-chlorobutan-2-yl)-3,4-difluorobenzamide
SMILESCCC(CCl)NC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C11H12ClF2NO/c1-2-8(6-12)15-11(16)7-3-4-9(13)10(14)5-7/h3-5,8H,2,6H2,1H3,(H,15,16)
InChIKeyTWNBCIOJKRIQDN-UHFFFAOYSA-N
MW247.67 g/mol
LogP2.71
Rot. Bonds4

About N-(1-chlorobutan-2-yl)-3,4-difluorobenzamide

N-(1-chlorobutan-2-yl)-3,4-difluorobenzamide (PubChem CID 114294264) has the molecular formula C11H12ClF2NO and a molecular weight of 247.67 g/mol. Its IUPAC name is N-(1-chlorobutan-2-yl)-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-(1-chlorobutan-2-yl)-3,4-difluorobenzamide
PubChem CID114294264
Molecular FormulaC11H12ClF2NO
Molecular Weight247.67 g/mol
Exact Mass247.06
IUPAC NameN-(1-chlorobutan-2-yl)-3,4-difluorobenzamide
SMILESCCC(CCl)NC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C11H12ClF2NO/c1-2-8(6-12)15-11(16)7-3-4-9(13)10(14)5-7/h3-5,8H,2,6H2,1H3,(H,15,16)
InChIKeyTWNBCIOJKRIQDN-UHFFFAOYSA-N
XLogP2.71
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.67
LogP ≤ 52.71
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

3,4-difluoro-N-[(2R)-1-hydroxybutan-2-yl]benzamide
CID 103920331
N-(1-chloropropan-2-yl)-3,4-difluorobenzamide
CID 114299407
N-(1-chloro-3-phenylpropan-2-yl)-3,4-difluorobenzamide
CID 74554933
5-chloro-N-(1-chlorobutan-2-yl)-2-fluorobenzamide
CID 114294205
N-(1-amino-1-hydroxyiminopentan-3-yl)-3,4-difluorobenzamide
CID 76947874
(2S)-2-[(3,4-difluorobenzoyl)amino]butanoic acid
CID 42255214
3-chloro-N-(1-chlorobutan-2-yl)-4-iodobenzamide
CID 103212326
N-(1-chlorobutan-2-yl)-4-methoxybenzamide
CID 114294761
N-(1-chlorobutan-2-yl)-2-fluorobenzamide
CID 114294621
3,4-difluoro-N-(1-hydroxy-3-methoxypropan-2-yl)benzamide
CID 114078926
N-(1-bromopentan-3-yl)-4-chloro-3-fluorobenzamide
CID 107994226
3-chloro-N-(1-chlorobutan-2-yl)-5-methylbenzamide
CID 114294418

Frequently Asked Questions

What is the IUPAC name of N-(1-chlorobutan-2-yl)-3,4-difluorobenzamide?
The IUPAC name of N-(1-chlorobutan-2-yl)-3,4-difluorobenzamide (CID 114294264) is N-(1-chlorobutan-2-yl)-3,4-difluorobenzamide.
What is the SMILES notation for N-(1-chlorobutan-2-yl)-3,4-difluorobenzamide?
The canonical SMILES for N-(1-chlorobutan-2-yl)-3,4-difluorobenzamide is CCC(CCl)NC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-(1-chlorobutan-2-yl)-3,4-difluorobenzamide?
The InChIKey is TWNBCIOJKRIQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF2NO/c1-2-8(6-12)15-11(16)7-3-4-9(13)10(14)5-7/h3-5,8H,2,6H2,1H3,(H,15,16).
What are the key properties of N-(1-chlorobutan-2-yl)-3,4-difluorobenzamide?
N-(1-chlorobutan-2-yl)-3,4-difluorobenzamide has a molecular weight of 247.67 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chlorobutan-2-yl)-3,4-difluorobenzamide is sourced from PubChem (CID 114294264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).