4-chloro-N-(4-chloro-1-methoxybutan-2-yl)-2,5-difluorobenzamide

C12H13Cl2F2NO2 — CID 106155438

IUPAC4-chloro-N-(4-chloro-1-methoxybutan-2-yl)-2,5-difluorobenzamide
SMILESCOCC(CCCl)NC(=O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C12H13Cl2F2NO2/c1-19-6-7(2-3-13)17-12(18)8-4-11(16)9(14)5-10(8)15/h4-5,7H,2-3,6H2,1H3,(H,17,18)
InChIKeyVTMLCBNAXALJKO-UHFFFAOYSA-N
MW312.14 g/mol
LogP2.99
Rot. Bonds6

About 4-chloro-N-(4-chloro-1-methoxybutan-2-yl)-2,5-difluorobenzamide

4-chloro-N-(4-chloro-1-methoxybutan-2-yl)-2,5-difluorobenzamide (PubChem CID 106155438) has the molecular formula C12H13Cl2F2NO2 and a molecular weight of 312.14 g/mol. Its IUPAC name is 4-chloro-N-(4-chloro-1-methoxybutan-2-yl)-2,5-difluorobenzamide.

Molecular Properties

Compound Name4-chloro-N-(4-chloro-1-methoxybutan-2-yl)-2,5-difluorobenzamide
PubChem CID106155438
Molecular FormulaC12H13Cl2F2NO2
Molecular Weight312.14 g/mol
Exact Mass311.03
IUPAC Name4-chloro-N-(4-chloro-1-methoxybutan-2-yl)-2,5-difluorobenzamide
SMILESCOCC(CCCl)NC(=O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C12H13Cl2F2NO2/c1-19-6-7(2-3-13)17-12(18)8-4-11(16)9(14)5-10(8)15/h4-5,7H,2-3,6H2,1H3,(H,17,18)
InChIKeyVTMLCBNAXALJKO-UHFFFAOYSA-N
XLogP2.99
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.14
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(1-chlorobutan-2-yl)-2,5-difluorobenzamide
CID 82771853
N-(4-chloro-1-methoxybutan-2-yl)-4-fluoro-2-hydroxybenzamide
CID 114151231
2,4-dichloro-5-fluoro-N-[(2S)-1-methoxypropan-2-yl]benzamide
CID 30481632
4-bromo-N-(4-chloro-1-methoxybutan-2-yl)-3-fluorobenzamide
CID 106155489
2-chloro-4,5-difluoro-N-(1-methoxypropan-2-yl)benzamide
CID 51072684
5-bromo-N-(4-chloro-1-methoxybutan-2-yl)-2-hydroxybenzamide
CID 106155756
2,5-dichloro-N-(1-chloro-3-methoxypropan-2-yl)benzamide
CID 106183423
N-(4-chloro-1-methoxybutan-2-yl)benzamide
CID 106154813
N-(4-bromo-1-methoxybutan-2-yl)-2,5-difluorobenzamide
CID 106156307
N-(4-bromo-1-methoxybutan-2-yl)-2-fluoro-5-methylbenzamide
CID 106156531
5-amino-2,3-dichloro-N-(4-hydroxy-1-methoxybutan-2-yl)benzamide
CID 106151930
N-[(2S)-1-amino-1-oxopropan-2-yl]-4-chloro-2,5-difluorobenzamide
CID 86785546

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-chloro-1-methoxybutan-2-yl)-2,5-difluorobenzamide?
The IUPAC name of 4-chloro-N-(4-chloro-1-methoxybutan-2-yl)-2,5-difluorobenzamide (CID 106155438) is 4-chloro-N-(4-chloro-1-methoxybutan-2-yl)-2,5-difluorobenzamide.
What is the SMILES notation for 4-chloro-N-(4-chloro-1-methoxybutan-2-yl)-2,5-difluorobenzamide?
The canonical SMILES for 4-chloro-N-(4-chloro-1-methoxybutan-2-yl)-2,5-difluorobenzamide is COCC(CCCl)NC(=O)c1cc(F)c(Cl)cc1F.
What is the InChIKey of 4-chloro-N-(4-chloro-1-methoxybutan-2-yl)-2,5-difluorobenzamide?
The InChIKey is VTMLCBNAXALJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2F2NO2/c1-19-6-7(2-3-13)17-12(18)8-4-11(16)9(14)5-10(8)15/h4-5,7H,2-3,6H2,1H3,(H,17,18).
What are the key properties of 4-chloro-N-(4-chloro-1-methoxybutan-2-yl)-2,5-difluorobenzamide?
4-chloro-N-(4-chloro-1-methoxybutan-2-yl)-2,5-difluorobenzamide has a molecular weight of 312.14 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-chloro-1-methoxybutan-2-yl)-2,5-difluorobenzamide is sourced from PubChem (CID 106155438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).