4-chloro-N-(2-chloroethyl)-N-cyclobutyl-2,5-difluorobenzamide

C13H13Cl2F2NO — CID 102872799

IUPAC4-chloro-N-(2-chloroethyl)-N-cyclobutyl-2,5-difluorobenzamide
SMILESO=C(c1cc(F)c(Cl)cc1F)N(CCCl)C1CCC1
InChIInChI=1S/C13H13Cl2F2NO/c14-4-5-18(8-2-1-3-8)13(19)9-6-12(17)10(15)7-11(9)16/h6-8H,1-5H2
InChIKeyLFHQYDPBCUOVCB-UHFFFAOYSA-N
MW308.16 g/mol
LogP3.85
Rot. Bonds4

About 4-chloro-N-(2-chloroethyl)-N-cyclobutyl-2,5-difluorobenzamide

4-chloro-N-(2-chloroethyl)-N-cyclobutyl-2,5-difluorobenzamide (PubChem CID 102872799) has the molecular formula C13H13Cl2F2NO and a molecular weight of 308.16 g/mol. Its IUPAC name is 4-chloro-N-(2-chloroethyl)-N-cyclobutyl-2,5-difluorobenzamide.

Molecular Properties

Compound Name4-chloro-N-(2-chloroethyl)-N-cyclobutyl-2,5-difluorobenzamide
PubChem CID102872799
Molecular FormulaC13H13Cl2F2NO
Molecular Weight308.16 g/mol
Exact Mass307.03
IUPAC Name4-chloro-N-(2-chloroethyl)-N-cyclobutyl-2,5-difluorobenzamide
SMILESO=C(c1cc(F)c(Cl)cc1F)N(CCCl)C1CCC1
InChIInChI=1S/C13H13Cl2F2NO/c14-4-5-18(8-2-1-3-8)13(19)9-6-12(17)10(15)7-11(9)16/h6-8H,1-5H2
InChIKeyLFHQYDPBCUOVCB-UHFFFAOYSA-N
XLogP3.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.16
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-chloroethyl)-N-cyclobutyl-2,5-difluorobenzamide?
The IUPAC name of 4-chloro-N-(2-chloroethyl)-N-cyclobutyl-2,5-difluorobenzamide (CID 102872799) is 4-chloro-N-(2-chloroethyl)-N-cyclobutyl-2,5-difluorobenzamide.
What is the SMILES notation for 4-chloro-N-(2-chloroethyl)-N-cyclobutyl-2,5-difluorobenzamide?
The canonical SMILES for 4-chloro-N-(2-chloroethyl)-N-cyclobutyl-2,5-difluorobenzamide is O=C(c1cc(F)c(Cl)cc1F)N(CCCl)C1CCC1.
What is the InChIKey of 4-chloro-N-(2-chloroethyl)-N-cyclobutyl-2,5-difluorobenzamide?
The InChIKey is LFHQYDPBCUOVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2F2NO/c14-4-5-18(8-2-1-3-8)13(19)9-6-12(17)10(15)7-11(9)16/h6-8H,1-5H2.
What are the key properties of 4-chloro-N-(2-chloroethyl)-N-cyclobutyl-2,5-difluorobenzamide?
4-chloro-N-(2-chloroethyl)-N-cyclobutyl-2,5-difluorobenzamide has a molecular weight of 308.16 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-chloroethyl)-N-cyclobutyl-2,5-difluorobenzamide is sourced from PubChem (CID 102872799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).