N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,3-difluorobenzamide

C12H13Cl2F2NO — CID 114010884

IUPACN-[1-chloro-2-(chloromethyl)butan-2-yl]-2,3-difluorobenzamide
SMILESCCC(CCl)(CCl)NC(=O)c1cccc(F)c1F
InChIInChI=1S/C12H13Cl2F2NO/c1-2-12(6-13,7-14)17-11(18)8-4-3-5-9(15)10(8)16/h3-5H,2,6-7H2,1H3,(H,17,18)
InChIKeyNHLPAIDKXPTSHP-UHFFFAOYSA-N
MW296.14 g/mol
LogP3.32
Rot. Bonds5

About N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,3-difluorobenzamide

N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,3-difluorobenzamide (PubChem CID 114010884) has the molecular formula C12H13Cl2F2NO and a molecular weight of 296.14 g/mol. Its IUPAC name is N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,3-difluorobenzamide.

Molecular Properties

Compound NameN-[1-chloro-2-(chloromethyl)butan-2-yl]-2,3-difluorobenzamide
PubChem CID114010884
Molecular FormulaC12H13Cl2F2NO
Molecular Weight296.14 g/mol
Exact Mass295.03
IUPAC NameN-[1-chloro-2-(chloromethyl)butan-2-yl]-2,3-difluorobenzamide
SMILESCCC(CCl)(CCl)NC(=O)c1cccc(F)c1F
InChIInChI=1S/C12H13Cl2F2NO/c1-2-12(6-13,7-14)17-11(18)8-4-3-5-9(15)10(8)16/h3-5H,2,6-7H2,1H3,(H,17,18)
InChIKeyNHLPAIDKXPTSHP-UHFFFAOYSA-N
XLogP3.32
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.14
LogP ≤ 53.32
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-[3-(chloromethyl)pentan-3-yl]-2,3,4-trifluorobenzamide
CID 114304552
N-[3-(aminomethyl)pentan-3-yl]-2,3-difluorobenzamide
CID 63767818
2-chloro-N-[3-(chloromethyl)pentan-3-yl]benzamide
CID 114304558
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-chloro-2-fluorobenzamide
CID 107868066
N-[3-(chloromethyl)pentan-3-yl]-2-ethylbenzamide
CID 114304484
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-methylpyridine-3-carboxamide
CID 107867796
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,6-dihydroxybenzamide
CID 107867672
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-fluorobenzamide
CID 107868190
3-bromo-N-[3-(bromomethyl)pentan-3-yl]-2-fluorobenzamide
CID 114020482
N-(1-chloro-2-methylbutan-2-yl)-2-fluorobenzamide
CID 114303803
5-bromo-N-[3-(chloromethyl)pentan-3-yl]-2-fluorobenzamide
CID 113273352
4-chloro-N-[3-(chloromethyl)pentan-3-yl]-2,5-difluorobenzamide
CID 82771535

Frequently Asked Questions

What is the IUPAC name of N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,3-difluorobenzamide?
The IUPAC name of N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,3-difluorobenzamide (CID 114010884) is N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,3-difluorobenzamide.
What is the SMILES notation for N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,3-difluorobenzamide?
The canonical SMILES for N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,3-difluorobenzamide is CCC(CCl)(CCl)NC(=O)c1cccc(F)c1F.
What is the InChIKey of N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,3-difluorobenzamide?
The InChIKey is NHLPAIDKXPTSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2F2NO/c1-2-12(6-13,7-14)17-11(18)8-4-3-5-9(15)10(8)16/h3-5H,2,6-7H2,1H3,(H,17,18).
What are the key properties of N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,3-difluorobenzamide?
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,3-difluorobenzamide has a molecular weight of 296.14 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,3-difluorobenzamide is sourced from PubChem (CID 114010884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).