3-(5-chloropentoxy)-2,6-difluorobenzamide

C12H14ClF2NO2 — CID 66546028

IUPAC3-(5-chloropentoxy)-2,6-difluorobenzamide
SMILESNC(=O)c1c(F)ccc(OCCCCCCl)c1F
InChIInChI=1S/C12H14ClF2NO2/c13-6-2-1-3-7-18-9-5-4-8(14)10(11(9)15)12(16)17/h4-5H,1-3,6-7H2,(H2,16,17)
InChIKeyIZTGJGPDIQXFAS-UHFFFAOYSA-N
MW277.70 g/mol
LogP2.85
Rot. Bonds7

About 3-(5-chloropentoxy)-2,6-difluorobenzamide

3-(5-chloropentoxy)-2,6-difluorobenzamide (PubChem CID 66546028) has the molecular formula C12H14ClF2NO2 and a molecular weight of 277.70 g/mol. Its IUPAC name is 3-(5-chloropentoxy)-2,6-difluorobenzamide.

Molecular Properties

Compound Name3-(5-chloropentoxy)-2,6-difluorobenzamide
PubChem CID66546028
Molecular FormulaC12H14ClF2NO2
Molecular Weight277.70 g/mol
Exact Mass277.07
IUPAC Name3-(5-chloropentoxy)-2,6-difluorobenzamide
SMILESNC(=O)c1c(F)ccc(OCCCCCCl)c1F
InChIInChI=1S/C12H14ClF2NO2/c13-6-2-1-3-7-18-9-5-4-8(14)10(11(9)15)12(16)17/h4-5H,1-3,6-7H2,(H2,16,17)
InChIKeyIZTGJGPDIQXFAS-UHFFFAOYSA-N
XLogP2.85
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.70
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[4-(2,4-dichlorophenoxy)butoxy]-2,6-difluorophenyl]ethenamine
CID 144965311
2,6-difluoro-3-[2-[methyl-[(Z)-prop-2-enylideneamino]amino]ethoxy]benzamide
CID 143542927
methyl (E)-4-(3-carbamoyl-2,4-difluorophenoxy)but-2-enoate
CID 59402682
3-[2-[(E)-2-amino-1-bromo-2-(4-methoxyphenyl)ethenoxy]ethoxy]-2,6-difluorobenzamide;ethane
CID 143542763
3-[3-[4-(4-chlorophenyl)-5-propyl-1,3-oxazol-2-yl]propoxy]-2,6-difluorobenzamide
CID 70979947
3-[3-[4-(4-chlorophenyl)-5-prop-2-enyl-1,3-oxazol-2-yl]propoxy]-2,6-difluorobenzamide
CID 89157321
1-(5-bromopentyl)-4-(trifluoromethyl)benzene;1-bromo-4-(trifluoromethyl)benzene;1,4-dibromobutane;2,6-difluoro-3-[5-[4-(trifluoromethoxy)phenyl]pentoxy]benzamide
CID 160858601
2,6-difluoro-3-[(3-methylphenyl)methoxy]benzamide;ethane
CID 143542803
3-[[4-(4-chlorophenyl)-5-methyl-1,3-oxazol-2-yl]methoxy]-2,6-difluorobenzamide
CID 72946293
3-[[3-(2-butoxy-4-chlorophenyl)-1,2,4-thiadiazol-5-yl]methoxy]-2,6-difluorobenzamide
CID 70839867
2,6-difluoro-3-[(4-methyl-1,3-thiazol-2-yl)methoxy]benzamide;ethane
CID 143542941
3-[[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]methoxy]-2,6-difluorobenzamide
CID 59549533

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloropentoxy)-2,6-difluorobenzamide?
The IUPAC name of 3-(5-chloropentoxy)-2,6-difluorobenzamide (CID 66546028) is 3-(5-chloropentoxy)-2,6-difluorobenzamide.
What is the SMILES notation for 3-(5-chloropentoxy)-2,6-difluorobenzamide?
The canonical SMILES for 3-(5-chloropentoxy)-2,6-difluorobenzamide is NC(=O)c1c(F)ccc(OCCCCCCl)c1F.
What is the InChIKey of 3-(5-chloropentoxy)-2,6-difluorobenzamide?
The InChIKey is IZTGJGPDIQXFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF2NO2/c13-6-2-1-3-7-18-9-5-4-8(14)10(11(9)15)12(16)17/h4-5H,1-3,6-7H2,(H2,16,17).
What are the key properties of 3-(5-chloropentoxy)-2,6-difluorobenzamide?
3-(5-chloropentoxy)-2,6-difluorobenzamide has a molecular weight of 277.70 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloropentoxy)-2,6-difluorobenzamide is sourced from PubChem (CID 66546028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).