4-chloro-N-(4-cyanobutyl)-3-fluorobenzamide

C12H12ClFN2O — CID 113343444

IUPAC4-chloro-N-(4-cyanobutyl)-3-fluorobenzamide
SMILESN#CCCCCNC(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C12H12ClFN2O/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)
InChIKeyBHWFTLUGPXLGRN-UHFFFAOYSA-N
MW254.69 g/mol
LogP2.90
Rot. Bonds5

About 4-chloro-N-(4-cyanobutyl)-3-fluorobenzamide

4-chloro-N-(4-cyanobutyl)-3-fluorobenzamide (PubChem CID 113343444) has the molecular formula C12H12ClFN2O and a molecular weight of 254.69 g/mol. Its IUPAC name is 4-chloro-N-(4-cyanobutyl)-3-fluorobenzamide.

Molecular Properties

Compound Name4-chloro-N-(4-cyanobutyl)-3-fluorobenzamide
PubChem CID113343444
Molecular FormulaC12H12ClFN2O
Molecular Weight254.69 g/mol
Exact Mass254.06
IUPAC Name4-chloro-N-(4-cyanobutyl)-3-fluorobenzamide
SMILESN#CCCCCNC(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C12H12ClFN2O/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)
InChIKeyBHWFTLUGPXLGRN-UHFFFAOYSA-N
XLogP2.90
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.69
LogP ≤ 52.90
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

N-(4-cyanobutyl)-3,4-difluorobenzamide
CID 63284826
4-chloro-3-fluoro-N-(6-iodohexyl)benzamide
CID 107994492
1-N,4-N-bis(5-cyanopentyl)benzene-1,4-dicarboxamide
CID 11783188
4-chloro-N-(2-cyanopropyl)-3-fluorobenzamide
CID 103876454
N-(4-amino-4-sulfanylidenebutyl)-4-chloro-3-fluorobenzamide
CID 114024478
5,6-dichloro-N-(4-cyanobutyl)pyridine-3-carboxamide
CID 63284447
2-chloro-N-(4-cyanobutyl)-5-hydroxybenzamide
CID 106501017
4-chloro-3-fluoro-N-(2-methylpropyl)benzamide
CID 103875490
3-cyano-N-(4-cyanobutyl)benzamide
CID 63284789
3,6-dichloro-N-(4-cyanobutyl)pyridine-2-carboxamide
CID 63284311
4-chloro-3-fluoro-N-[2-(2-hydroxypropylamino)ethyl]benzamide
CID 107990807
N-(4-cyanobutyl)-2,3,4-trifluorobenzamide
CID 79749440

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-cyanobutyl)-3-fluorobenzamide?
The IUPAC name of 4-chloro-N-(4-cyanobutyl)-3-fluorobenzamide (CID 113343444) is 4-chloro-N-(4-cyanobutyl)-3-fluorobenzamide.
What is the SMILES notation for 4-chloro-N-(4-cyanobutyl)-3-fluorobenzamide?
The canonical SMILES for 4-chloro-N-(4-cyanobutyl)-3-fluorobenzamide is N#CCCCCNC(=O)c1ccc(Cl)c(F)c1.
What is the InChIKey of 4-chloro-N-(4-cyanobutyl)-3-fluorobenzamide?
The InChIKey is BHWFTLUGPXLGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2O/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 4-chloro-N-(4-cyanobutyl)-3-fluorobenzamide?
4-chloro-N-(4-cyanobutyl)-3-fluorobenzamide has a molecular weight of 254.69 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-cyanobutyl)-3-fluorobenzamide is sourced from PubChem (CID 113343444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).