2-butyl-3-(3,4-difluorophenyl)-5-nitrobenzamide

C17H16F2N2O3 — CID 174894984

IUPAC2-butyl-3-(3,4-difluorophenyl)-5-nitrobenzamide
SMILESCCCCc1c(C(N)=O)cc([N+](=O)[O-])cc1-c1ccc(F)c(F)c1
InChIInChI=1S/C17H16F2N2O3/c1-2-3-4-12-13(10-5-6-15(18)16(19)7-10)8-11(21(23)24)9-14(12)17(20)22/h5-9H,2-4H2,1H3,(H2,20,22)
InChIKeyKIDFQPFQCSAFCQ-UHFFFAOYSA-N
MW334.32 g/mol
LogP3.98
Rot. Bonds6

About 2-butyl-3-(3,4-difluorophenyl)-5-nitrobenzamide

2-butyl-3-(3,4-difluorophenyl)-5-nitrobenzamide (PubChem CID 174894984) has the molecular formula C17H16F2N2O3 and a molecular weight of 334.32 g/mol. Its IUPAC name is 2-butyl-3-(3,4-difluorophenyl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-butyl-3-(3,4-difluorophenyl)-5-nitrobenzamide
PubChem CID174894984
Molecular FormulaC17H16F2N2O3
Molecular Weight334.32 g/mol
Exact Mass334.11
IUPAC Name2-butyl-3-(3,4-difluorophenyl)-5-nitrobenzamide
SMILESCCCCc1c(C(N)=O)cc([N+](=O)[O-])cc1-c1ccc(F)c(F)c1
InChIInChI=1S/C17H16F2N2O3/c1-2-3-4-12-13(10-5-6-15(18)16(19)7-10)8-11(21(23)24)9-14(12)17(20)22/h5-9H,2-4H2,1H3,(H2,20,22)
InChIKeyKIDFQPFQCSAFCQ-UHFFFAOYSA-N
XLogP3.98
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-(3,4-difluorophenyl)-5-nitrobenzamide?
The IUPAC name of 2-butyl-3-(3,4-difluorophenyl)-5-nitrobenzamide (CID 174894984) is 2-butyl-3-(3,4-difluorophenyl)-5-nitrobenzamide.
What is the SMILES notation for 2-butyl-3-(3,4-difluorophenyl)-5-nitrobenzamide?
The canonical SMILES for 2-butyl-3-(3,4-difluorophenyl)-5-nitrobenzamide is CCCCc1c(C(N)=O)cc([N+](=O)[O-])cc1-c1ccc(F)c(F)c1.
What is the InChIKey of 2-butyl-3-(3,4-difluorophenyl)-5-nitrobenzamide?
The InChIKey is KIDFQPFQCSAFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O3/c1-2-3-4-12-13(10-5-6-15(18)16(19)7-10)8-11(21(23)24)9-14(12)17(20)22/h5-9H,2-4H2,1H3,(H2,20,22).
What are the key properties of 2-butyl-3-(3,4-difluorophenyl)-5-nitrobenzamide?
2-butyl-3-(3,4-difluorophenyl)-5-nitrobenzamide has a molecular weight of 334.32 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-(3,4-difluorophenyl)-5-nitrobenzamide is sourced from PubChem (CID 174894984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).