3-chloro-N-[(E)-4-chlorobut-2-enyl]-2-fluorobenzamide

C11H10Cl2FNO — CID 81429885

IUPAC3-chloro-N-[(E)-4-chlorobut-2-enyl]-2-fluorobenzamide
SMILESO=C(NC/C=C/CCl)c1cccc(Cl)c1F
InChIInChI=1S/C11H10Cl2FNO/c12-6-1-2-7-15-11(16)8-4-3-5-9(13)10(8)14/h1-5H,6-7H2,(H,15,16)/b2-1+
InChIKeyAQBSFCUSRNAYLH-OWOJBTEDSA-N
MW262.11 g/mol
LogP3.00
Rot. Bonds4

About 3-chloro-N-[(E)-4-chlorobut-2-enyl]-2-fluorobenzamide

3-chloro-N-[(E)-4-chlorobut-2-enyl]-2-fluorobenzamide (PubChem CID 81429885) has the molecular formula C11H10Cl2FNO and a molecular weight of 262.11 g/mol. Its IUPAC name is 3-chloro-N-[(E)-4-chlorobut-2-enyl]-2-fluorobenzamide.

Molecular Properties

Compound Name3-chloro-N-[(E)-4-chlorobut-2-enyl]-2-fluorobenzamide
PubChem CID81429885
Molecular FormulaC11H10Cl2FNO
Molecular Weight262.11 g/mol
Exact Mass261.01
IUPAC Name3-chloro-N-[(E)-4-chlorobut-2-enyl]-2-fluorobenzamide
SMILESO=C(NC/C=C/CCl)c1cccc(Cl)c1F
InChIInChI=1S/C11H10Cl2FNO/c12-6-1-2-7-15-11(16)8-4-3-5-9(13)10(8)14/h1-5H,6-7H2,(H,15,16)/b2-1+
InChIKeyAQBSFCUSRNAYLH-OWOJBTEDSA-N
XLogP3.00
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.11
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(E)-4-chlorobut-2-enyl]benzamide
CID 81429750
3-chloro-N-[4-(chloromethyl)phenyl]-2-fluorobenzamide
CID 114299948
3-chloro-2-fluoro-N-(4-iodobutyl)benzamide
CID 106846240
3-chloro-2-fluoro-N-[(2-hydroxyphenyl)methyl]benzamide
CID 115703996
3-chloro-2-fluoro-N-[2-methyl-3-(methylamino)propyl]benzamide
CID 113282528
3-chloro-2-fluoro-N-nonylbenzamide
CID 91722725
N-[(E)-4-chlorobut-2-enyl]-3-fluoropyridine-4-carboxamide
CID 81429360
3-chloro-2-fluoro-N-tetradecylbenzamide
CID 91722769
3-chloro-2-fluoro-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 81047299
N-[(E)-4-chlorobut-2-enyl]-2-ethoxybenzamide
CID 81430637
3-chloro-2-fluoro-N-[4-(2-hydroxyethyl)phenyl]benzamide
CID 81002508
2,3-difluoro-N-(3-methylbut-2-enyl)benzamide
CID 103528227

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(E)-4-chlorobut-2-enyl]-2-fluorobenzamide?
The IUPAC name of 3-chloro-N-[(E)-4-chlorobut-2-enyl]-2-fluorobenzamide (CID 81429885) is 3-chloro-N-[(E)-4-chlorobut-2-enyl]-2-fluorobenzamide.
What is the SMILES notation for 3-chloro-N-[(E)-4-chlorobut-2-enyl]-2-fluorobenzamide?
The canonical SMILES for 3-chloro-N-[(E)-4-chlorobut-2-enyl]-2-fluorobenzamide is O=C(NC/C=C/CCl)c1cccc(Cl)c1F.
What is the InChIKey of 3-chloro-N-[(E)-4-chlorobut-2-enyl]-2-fluorobenzamide?
The InChIKey is AQBSFCUSRNAYLH-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H10Cl2FNO/c12-6-1-2-7-15-11(16)8-4-3-5-9(13)10(8)14/h1-5H,6-7H2,(H,15,16)/b2-1+.
What are the key properties of 3-chloro-N-[(E)-4-chlorobut-2-enyl]-2-fluorobenzamide?
3-chloro-N-[(E)-4-chlorobut-2-enyl]-2-fluorobenzamide has a molecular weight of 262.11 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(E)-4-chlorobut-2-enyl]-2-fluorobenzamide is sourced from PubChem (CID 81429885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).