N-(2-chloroethyl)-N-cyclobutyl-2,3,4,5,6-pentafluorobenzamide

C13H11ClF5NO — CID 102872717

IUPACN-(2-chloroethyl)-N-cyclobutyl-2,3,4,5,6-pentafluorobenzamide
SMILESO=C(c1c(F)c(F)c(F)c(F)c1F)N(CCCl)C1CCC1
InChIInChI=1S/C13H11ClF5NO/c14-4-5-20(6-2-1-3-6)13(21)7-8(15)10(17)12(19)11(18)9(7)16/h6H,1-5H2
InChIKeySMDRXNSLXHZTRG-UHFFFAOYSA-N
MW327.68 g/mol
LogP3.62
Rot. Bonds4

About N-(2-chloroethyl)-N-cyclobutyl-2,3,4,5,6-pentafluorobenzamide

N-(2-chloroethyl)-N-cyclobutyl-2,3,4,5,6-pentafluorobenzamide (PubChem CID 102872717) has the molecular formula C13H11ClF5NO and a molecular weight of 327.68 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-cyclobutyl-2,3,4,5,6-pentafluorobenzamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-cyclobutyl-2,3,4,5,6-pentafluorobenzamide
PubChem CID102872717
Molecular FormulaC13H11ClF5NO
Molecular Weight327.68 g/mol
Exact Mass327.04
IUPAC NameN-(2-chloroethyl)-N-cyclobutyl-2,3,4,5,6-pentafluorobenzamide
SMILESO=C(c1c(F)c(F)c(F)c(F)c1F)N(CCCl)C1CCC1
InChIInChI=1S/C13H11ClF5NO/c14-4-5-20(6-2-1-3-6)13(21)7-8(15)10(17)12(19)11(18)9(7)16/h6H,1-5H2
InChIKeySMDRXNSLXHZTRG-UHFFFAOYSA-N
XLogP3.62
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.68
LogP ≤ 53.62
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'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloroethyl)-N-cyclobutyl-2-fluoro-6-hydroxybenzamide
CID 107017040
N-(3-aminopropyl)-N-cyclopropyl-2,3,4,5,6-pentafluorobenzamide
CID 43607904
3-chloro-N-(2-chloroethyl)-N-cyclobutyl-2-fluorobenzamide
CID 102872859
N-(2-chloroethyl)-N-cyclohexyl-2,4,6-trimethylbenzamide
CID 63391701
N-(2-chloroethyl)-N-cyclopropyl-3,5-difluorobenzamide
CID 63394666
4-chloro-N-(2-chloroethyl)-N-cyclobutyl-2,5-difluorobenzamide
CID 102872799
N-(2-chloroethyl)-N-cyclobutyl-5-fluoropyridine-2-carboxamide
CID 102872801
N-(2-chloroethyl)-N-cyclohexyl-2,5-difluorobenzamide
CID 63391286
N-(2-chloroethyl)-N-cyclobutyl-4-fluoro-2-methylbenzamide
CID 102872612
N-(2-chloroethyl)-N-cyclopentyl-1,2-oxazole-3-carboxamide
CID 63391687
3,5-dichloro-N-(2-chloroethyl)-N-cyclopentylbenzamide
CID 63391832
3,5-dibromo-N-(2-chloroethyl)-N-cyclobutylbenzamide
CID 107975422

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-cyclobutyl-2,3,4,5,6-pentafluorobenzamide?
The IUPAC name of N-(2-chloroethyl)-N-cyclobutyl-2,3,4,5,6-pentafluorobenzamide (CID 102872717) is N-(2-chloroethyl)-N-cyclobutyl-2,3,4,5,6-pentafluorobenzamide.
What is the SMILES notation for N-(2-chloroethyl)-N-cyclobutyl-2,3,4,5,6-pentafluorobenzamide?
The canonical SMILES for N-(2-chloroethyl)-N-cyclobutyl-2,3,4,5,6-pentafluorobenzamide is O=C(c1c(F)c(F)c(F)c(F)c1F)N(CCCl)C1CCC1.
What is the InChIKey of N-(2-chloroethyl)-N-cyclobutyl-2,3,4,5,6-pentafluorobenzamide?
The InChIKey is SMDRXNSLXHZTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF5NO/c14-4-5-20(6-2-1-3-6)13(21)7-8(15)10(17)12(19)11(18)9(7)16/h6H,1-5H2.
What are the key properties of N-(2-chloroethyl)-N-cyclobutyl-2,3,4,5,6-pentafluorobenzamide?
N-(2-chloroethyl)-N-cyclobutyl-2,3,4,5,6-pentafluorobenzamide has a molecular weight of 327.68 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-cyclobutyl-2,3,4,5,6-pentafluorobenzamide is sourced from PubChem (CID 102872717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).