N-[2-(3,4-dichlorophenyl)ethyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzamide

C18H12Cl2F7NO — CID 87236586

IUPACN-[2-(3,4-dichlorophenyl)ethyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzamide
SMILESO=C(NCCc1ccc(Cl)c(Cl)c1)c1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C18H12Cl2F7NO/c19-13-6-1-10(9-14(13)20)7-8-28-15(29)11-2-4-12(5-3-11)16(21,17(22,23)24)18(25,26)27/h1-6,9H,7-8H2,(H,28,29)
InChIKeyJRNDBEUVSWCOCL-UHFFFAOYSA-N
MW462.19 g/mol
LogP6.26
Rot. Bonds5

About N-[2-(3,4-dichlorophenyl)ethyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzamide

N-[2-(3,4-dichlorophenyl)ethyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzamide (PubChem CID 87236586) has the molecular formula C18H12Cl2F7NO and a molecular weight of 462.19 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)ethyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzamide.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)ethyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzamide
PubChem CID87236586
Molecular FormulaC18H12Cl2F7NO
Molecular Weight462.19 g/mol
Exact Mass461.02
IUPAC NameN-[2-(3,4-dichlorophenyl)ethyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzamide
SMILESO=C(NCCc1ccc(Cl)c(Cl)c1)c1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C18H12Cl2F7NO/c19-13-6-1-10(9-14(13)20)7-8-28-15(29)11-2-4-12(5-3-11)16(21,17(22,23)24)18(25,26)27/h1-6,9H,7-8H2,(H,28,29)
InChIKeyJRNDBEUVSWCOCL-UHFFFAOYSA-N
XLogP6.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.19
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3,4-dichloro-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]benzamide
CID 34496972
3,4-dichloro-N-[2-(3-chlorophenyl)ethyl]benzamide
CID 888038
N-[2-(3,4-dichlorophenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
CID 68941475
3,4-dichloro-N-[2-(1H-indol-6-yl)ethyl]benzamide
CID 84580794
N-[2-(4-fluorophenyl)ethyl]-4-(1,1,2,2,2-pentafluoroethyl)benzamide
CID 86613992
N-[2-(3,4-dichlorophenyl)ethyl]-2-oxopropanamide
CID 110478308
N-[2-(4-chlorophenyl)ethyl]-4-fluorobenzamide
CID 737426
2-(3,4-dichlorophenyl)-N-[2-(3-fluorophenyl)ethyl]acetamide
CID 9051916
N-[2-(4-fluorophenyl)ethyl]-4-(1,1,2,2,2-pentafluoroethyl)benzamide;4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 161150269
4-chloro-N-[2-(3-fluorophenyl)ethyl]benzamide
CID 9051887
N-[2-(3,4-dichlorophenyl)ethyl]-3-methylbutanamide
CID 110479562
4-bromo-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide
CID 2286732

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)ethyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzamide?
The IUPAC name of N-[2-(3,4-dichlorophenyl)ethyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzamide (CID 87236586) is N-[2-(3,4-dichlorophenyl)ethyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzamide.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)ethyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzamide?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)ethyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzamide is O=C(NCCc1ccc(Cl)c(Cl)c1)c1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of N-[2-(3,4-dichlorophenyl)ethyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzamide?
The InChIKey is JRNDBEUVSWCOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2F7NO/c19-13-6-1-10(9-14(13)20)7-8-28-15(29)11-2-4-12(5-3-11)16(21,17(22,23)24)18(25,26)27/h1-6,9H,7-8H2,(H,28,29).
What are the key properties of N-[2-(3,4-dichlorophenyl)ethyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzamide?
N-[2-(3,4-dichlorophenyl)ethyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzamide has a molecular weight of 462.19 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichlorophenyl)ethyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzamide is sourced from PubChem (CID 87236586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).