N-butyl-N-[2-(2-chloro-6-methylanilino)-2-oxoethyl]-2,3,4,5,6-pentafluorobenzamide

C20H18ClF5N2O2 — CID 607089

IUPACN-butyl-N-[2-(2-chloro-6-methylanilino)-2-oxoethyl]-2,3,4,5,6-pentafluorobenzamide
SMILESCCCCN(CC(=O)Nc1c(C)cccc1Cl)C(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C20H18ClF5N2O2/c1-3-4-8-28(9-12(29)27-19-10(2)6-5-7-11(19)21)20(30)13-14(22)16(24)18(26)17(25)15(13)23/h5-7H,3-4,8-9H2,1-2H3,(H,27,29)
InChIKeyYATDIVHBOZQSAW-UHFFFAOYSA-N
MW448.82 g/mol
LogP5.22
Rot. Bonds7

About N-butyl-N-[2-(2-chloro-6-methylanilino)-2-oxoethyl]-2,3,4,5,6-pentafluorobenzamide

N-butyl-N-[2-(2-chloro-6-methylanilino)-2-oxoethyl]-2,3,4,5,6-pentafluorobenzamide (PubChem CID 607089) has the molecular formula C20H18ClF5N2O2 and a molecular weight of 448.82 g/mol. Its IUPAC name is N-butyl-N-[2-(2-chloro-6-methylanilino)-2-oxoethyl]-2,3,4,5,6-pentafluorobenzamide.

Molecular Properties

Compound NameN-butyl-N-[2-(2-chloro-6-methylanilino)-2-oxoethyl]-2,3,4,5,6-pentafluorobenzamide
PubChem CID607089
Molecular FormulaC20H18ClF5N2O2
Molecular Weight448.82 g/mol
Exact Mass448.10
IUPAC NameN-butyl-N-[2-(2-chloro-6-methylanilino)-2-oxoethyl]-2,3,4,5,6-pentafluorobenzamide
SMILESCCCCN(CC(=O)Nc1c(C)cccc1Cl)C(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C20H18ClF5N2O2/c1-3-4-8-28(9-12(29)27-19-10(2)6-5-7-11(19)21)20(30)13-14(22)16(24)18(26)17(25)15(13)23/h5-7H,3-4,8-9H2,1-2H3,(H,27,29)
InChIKeyYATDIVHBOZQSAW-UHFFFAOYSA-N
XLogP5.22
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.82
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[butyl-[2-(diethylamino)ethyl]amino]-N-(2-chloro-6-methylphenyl)acetamide;hydrochloride
CID 138396783
N-(2-chloro-6-methylphenyl)-2-[di(propan-2-yl)amino]acetamide;hydrochloride
CID 138402190
2-chloro-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-4-fluorobenzamide
CID 34169732
N-butyl-3-chloro-N-(2-chloroethyl)-2-fluorobenzamide
CID 81262386
N-(2,6-dichlorophenyl)-2-(dimethylamino)acetamide
CID 9255062
N-(2-chloro-6-methylphenyl)-2-[2-(diethylamino)ethyl-propan-2-ylamino]acetamide;hydrochloride
CID 138396786
2-amino-N-(2-amino-2-oxoethyl)-N-butyl-6-chlorobenzamide
CID 63658073
N-(2-chloro-6-methylphenyl)-2-[2-(diethylamino)ethylsulfanyl]acetamide;hydrochloride
CID 131864899
2-[benzyl(2-pyrrolidin-1-ylethyl)amino]-N-(2-chloro-6-methylphenyl)acetamide
CID 24832590
N-(2-aminoethyl)-N-butyl-2,3,4,5,6-pentafluorobenzamide
CID 63754248
2-[(2-chloro-6-fluorobenzoyl)-propylamino]acetic acid
CID 61011677
N-(2-amino-6-methylphenyl)-2-[butyl(ethyl)amino]acetamide
CID 43375741

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-(2-chloro-6-methylanilino)-2-oxoethyl]-2,3,4,5,6-pentafluorobenzamide?
The IUPAC name of N-butyl-N-[2-(2-chloro-6-methylanilino)-2-oxoethyl]-2,3,4,5,6-pentafluorobenzamide (CID 607089) is N-butyl-N-[2-(2-chloro-6-methylanilino)-2-oxoethyl]-2,3,4,5,6-pentafluorobenzamide.
What is the SMILES notation for N-butyl-N-[2-(2-chloro-6-methylanilino)-2-oxoethyl]-2,3,4,5,6-pentafluorobenzamide?
The canonical SMILES for N-butyl-N-[2-(2-chloro-6-methylanilino)-2-oxoethyl]-2,3,4,5,6-pentafluorobenzamide is CCCCN(CC(=O)Nc1c(C)cccc1Cl)C(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of N-butyl-N-[2-(2-chloro-6-methylanilino)-2-oxoethyl]-2,3,4,5,6-pentafluorobenzamide?
The InChIKey is YATDIVHBOZQSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF5N2O2/c1-3-4-8-28(9-12(29)27-19-10(2)6-5-7-11(19)21)20(30)13-14(22)16(24)18(26)17(25)15(13)23/h5-7H,3-4,8-9H2,1-2H3,(H,27,29).
What are the key properties of N-butyl-N-[2-(2-chloro-6-methylanilino)-2-oxoethyl]-2,3,4,5,6-pentafluorobenzamide?
N-butyl-N-[2-(2-chloro-6-methylanilino)-2-oxoethyl]-2,3,4,5,6-pentafluorobenzamide has a molecular weight of 448.82 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2-(2-chloro-6-methylanilino)-2-oxoethyl]-2,3,4,5,6-pentafluorobenzamide is sourced from PubChem (CID 607089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).