N-(4-cyanobutyl)-3,4-difluorobenzamide

C12H12F2N2O — CID 63284826

IUPACN-(4-cyanobutyl)-3,4-difluorobenzamide
SMILESN#CCCCCNC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H12F2N2O/c13-10-5-4-9(8-11(10)14)12(17)16-7-3-1-2-6-15/h4-5,8H,1-3,7H2,(H,16,17)
InChIKeyJFMDNUAZATUPBC-UHFFFAOYSA-N
MW238.24 g/mol
LogP2.39
Rot. Bonds5

About N-(4-cyanobutyl)-3,4-difluorobenzamide

N-(4-cyanobutyl)-3,4-difluorobenzamide (PubChem CID 63284826) has the molecular formula C12H12F2N2O and a molecular weight of 238.24 g/mol. Its IUPAC name is N-(4-cyanobutyl)-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-(4-cyanobutyl)-3,4-difluorobenzamide
PubChem CID63284826
Molecular FormulaC12H12F2N2O
Molecular Weight238.24 g/mol
Exact Mass238.09
IUPAC NameN-(4-cyanobutyl)-3,4-difluorobenzamide
SMILESN#CCCCCNC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H12F2N2O/c13-10-5-4-9(8-11(10)14)12(17)16-7-3-1-2-6-15/h4-5,8H,1-3,7H2,(H,16,17)
InChIKeyJFMDNUAZATUPBC-UHFFFAOYSA-N
XLogP2.39
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(4-cyanobutyl)-3-fluorobenzamide
CID 113343444
1-N,4-N-bis(5-cyanopentyl)benzene-1,4-dicarboxamide
CID 11783188
3,4-difluoro-N-heptylbenzamide
CID 91717416
N-(4-cyanobutyl)-2,3,4-trifluorobenzamide
CID 79749440
5-bromo-N-(4-cyanobutyl)-2-fluorobenzamide
CID 63284457
3-cyano-N-(4-cyanobutyl)benzamide
CID 63284789
N-(4-cyanobutyl)-4-(difluoromethoxy)benzamide
CID 63284398
3-fluoro-N-hex-5-ynyl-4-methylbenzamide
CID 103757933
3,4-difluoro-N-(5-hydroxy-4-methylpentyl)benzamide
CID 103861935
N-(4-azidobutyl)-3,4-difluorobenzamide
CID 106386485
N-[3-(cyclopropylamino)propyl]-3,4-difluorobenzamide
CID 43596480
N-(3-cyanopropyl)benzamide
CID 62666234

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanobutyl)-3,4-difluorobenzamide?
The IUPAC name of N-(4-cyanobutyl)-3,4-difluorobenzamide (CID 63284826) is N-(4-cyanobutyl)-3,4-difluorobenzamide.
What is the SMILES notation for N-(4-cyanobutyl)-3,4-difluorobenzamide?
The canonical SMILES for N-(4-cyanobutyl)-3,4-difluorobenzamide is N#CCCCCNC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-(4-cyanobutyl)-3,4-difluorobenzamide?
The InChIKey is JFMDNUAZATUPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O/c13-10-5-4-9(8-11(10)14)12(17)16-7-3-1-2-6-15/h4-5,8H,1-3,7H2,(H,16,17).
What are the key properties of N-(4-cyanobutyl)-3,4-difluorobenzamide?
N-(4-cyanobutyl)-3,4-difluorobenzamide has a molecular weight of 238.24 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanobutyl)-3,4-difluorobenzamide is sourced from PubChem (CID 63284826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).