4-chloro-2,5-difluoro-N-[(E)-pent-3-enyl]benzamide

C12H12ClF2NO — CID 115868338

IUPAC4-chloro-2,5-difluoro-N-[(E)-pent-3-enyl]benzamide
SMILESC/C=C/CCNC(=O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C12H12ClF2NO/c1-2-3-4-5-16-12(17)8-6-11(15)9(13)7-10(8)14/h2-3,6-7H,4-5H2,1H3,(H,16,17)/b3-2+
InChIKeySNSJFPPPGIEXNY-NSCUHMNNSA-N
MW259.68 g/mol
LogP3.31
Rot. Bonds4

About 4-chloro-2,5-difluoro-N-[(E)-pent-3-enyl]benzamide

4-chloro-2,5-difluoro-N-[(E)-pent-3-enyl]benzamide (PubChem CID 115868338) has the molecular formula C12H12ClF2NO and a molecular weight of 259.68 g/mol. Its IUPAC name is 4-chloro-2,5-difluoro-N-[(E)-pent-3-enyl]benzamide.

Molecular Properties

Compound Name4-chloro-2,5-difluoro-N-[(E)-pent-3-enyl]benzamide
PubChem CID115868338
Molecular FormulaC12H12ClF2NO
Molecular Weight259.68 g/mol
Exact Mass259.06
IUPAC Name4-chloro-2,5-difluoro-N-[(E)-pent-3-enyl]benzamide
SMILESC/C=C/CCNC(=O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C12H12ClF2NO/c1-2-3-4-5-16-12(17)8-6-11(15)9(13)7-10(8)14/h2-3,6-7H,4-5H2,1H3,(H,16,17)/b3-2+
InChIKeySNSJFPPPGIEXNY-NSCUHMNNSA-N
XLogP3.31
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.68
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-methylsulfanyl-N-[(E)-pent-3-enyl]benzamide
CID 113236475
ethyl 3-[(4-chloro-2,5-difluorobenzoyl)amino]propanoate
CID 82773162
N-(4-aminobutyl)-4-chloro-2,5-difluorobenzamide
CID 82783569
2-chloro-4-methyl-N-[(E)-pent-3-enyl]benzamide
CID 103581958
4-chloro-2,5-difluoro-N-(2-oxopropyl)benzamide
CID 82772458
4-chloro-2,5-difluoro-N-(5-hydroxypentyl)benzamide
CID 107318738
3,4,5-trifluoro-N-[(E)-pent-3-enyl]benzamide
CID 115627840
4-chloro-2,5-difluoro-N-(2-methylpropyl)benzamide
CID 82772630
4-chloro-2,5-difluoro-N-(2-hydroxypropyl)benzamide
CID 82771930
4-chloro-2-methoxy-N-[(E)-pent-3-enyl]benzamide
CID 113236443
N-(3-bromo-2,2-dimethylpropyl)-4-chloro-2,5-difluorobenzamide
CID 82773293
N-(5-bromo-4-methylpentyl)-4-chloro-2,5-difluorobenzamide
CID 106157596

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,5-difluoro-N-[(E)-pent-3-enyl]benzamide?
The IUPAC name of 4-chloro-2,5-difluoro-N-[(E)-pent-3-enyl]benzamide (CID 115868338) is 4-chloro-2,5-difluoro-N-[(E)-pent-3-enyl]benzamide.
What is the SMILES notation for 4-chloro-2,5-difluoro-N-[(E)-pent-3-enyl]benzamide?
The canonical SMILES for 4-chloro-2,5-difluoro-N-[(E)-pent-3-enyl]benzamide is C/C=C/CCNC(=O)c1cc(F)c(Cl)cc1F.
What is the InChIKey of 4-chloro-2,5-difluoro-N-[(E)-pent-3-enyl]benzamide?
The InChIKey is SNSJFPPPGIEXNY-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H12ClF2NO/c1-2-3-4-5-16-12(17)8-6-11(15)9(13)7-10(8)14/h2-3,6-7H,4-5H2,1H3,(H,16,17)/b3-2+.
What are the key properties of 4-chloro-2,5-difluoro-N-[(E)-pent-3-enyl]benzamide?
4-chloro-2,5-difluoro-N-[(E)-pent-3-enyl]benzamide has a molecular weight of 259.68 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,5-difluoro-N-[(E)-pent-3-enyl]benzamide is sourced from PubChem (CID 115868338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).