2,4-difluoro-N-(4-hydroxycyclohexyl)-5-nitrobenzamide

C13H14F2N2O4 — CID 43508871

IUPAC2,4-difluoro-N-(4-hydroxycyclohexyl)-5-nitrobenzamide
SMILESO=C(NC1CCC(O)CC1)c1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C13H14F2N2O4/c14-10-6-11(15)12(17(20)21)5-9(10)13(19)16-7-1-3-8(18)4-2-7/h5-8,18H,1-4H2,(H,16,19)
InChIKeyXIBXLPNLWHKOHX-UHFFFAOYSA-N
MW300.26 g/mol
LogP1.91
Rot. Bonds3

About 2,4-difluoro-N-(4-hydroxycyclohexyl)-5-nitrobenzamide

2,4-difluoro-N-(4-hydroxycyclohexyl)-5-nitrobenzamide (PubChem CID 43508871) has the molecular formula C13H14F2N2O4 and a molecular weight of 300.26 g/mol. Its IUPAC name is 2,4-difluoro-N-(4-hydroxycyclohexyl)-5-nitrobenzamide.

Molecular Properties

Compound Name2,4-difluoro-N-(4-hydroxycyclohexyl)-5-nitrobenzamide
PubChem CID43508871
Molecular FormulaC13H14F2N2O4
Molecular Weight300.26 g/mol
Exact Mass300.09
IUPAC Name2,4-difluoro-N-(4-hydroxycyclohexyl)-5-nitrobenzamide
SMILESO=C(NC1CCC(O)CC1)c1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C13H14F2N2O4/c14-10-6-11(15)12(17(20)21)5-9(10)13(19)16-7-1-3-8(18)4-2-7/h5-8,18H,1-4H2,(H,16,19)
InChIKeyXIBXLPNLWHKOHX-UHFFFAOYSA-N
XLogP1.91
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

N-cyclopropyl-4-fluoro-2-methyl-5-nitrobenzamide
CID 156846136
2,5-difluoro-N-(1-methylpiperidin-4-yl)-4-nitrobenzamide
CID 67159216
2,5-difluoro-4-nitro-N-(oxolan-3-yl)benzamide
CID 113322132
N-(4-chlorocyclohexyl)-4,5-difluoro-2-nitrobenzamide
CID 114296950
N-cyclopropyl-4-fluoro-2-nitrobenzamide
CID 112698911
2-chloro-N-(4-hydroxycyclohexyl)-3-nitrobenzamide
CID 104966705
N-cyclopropyl-4-fluoro-5-(methylamino)-2-nitrobenzamide
CID 55042740
N-tert-butyl-2,4-difluoro-5-nitrobenzamide
CID 64592660
2-fluoro-N-(4-hydroxycyclohexyl)-5-methylbenzamide
CID 62508927
4-bromo-2-fluoro-N-(4-hydroxycyclohexyl)benzamide
CID 24694578
(2,4-difluoro-5-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79403581
4-bromo-N-(4-hydroxycyclohexyl)-3-nitrobenzamide
CID 43215199

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-(4-hydroxycyclohexyl)-5-nitrobenzamide?
The IUPAC name of 2,4-difluoro-N-(4-hydroxycyclohexyl)-5-nitrobenzamide (CID 43508871) is 2,4-difluoro-N-(4-hydroxycyclohexyl)-5-nitrobenzamide.
What is the SMILES notation for 2,4-difluoro-N-(4-hydroxycyclohexyl)-5-nitrobenzamide?
The canonical SMILES for 2,4-difluoro-N-(4-hydroxycyclohexyl)-5-nitrobenzamide is O=C(NC1CCC(O)CC1)c1cc([N+](=O)[O-])c(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-(4-hydroxycyclohexyl)-5-nitrobenzamide?
The InChIKey is XIBXLPNLWHKOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O4/c14-10-6-11(15)12(17(20)21)5-9(10)13(19)16-7-1-3-8(18)4-2-7/h5-8,18H,1-4H2,(H,16,19).
What are the key properties of 2,4-difluoro-N-(4-hydroxycyclohexyl)-5-nitrobenzamide?
2,4-difluoro-N-(4-hydroxycyclohexyl)-5-nitrobenzamide has a molecular weight of 300.26 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-(4-hydroxycyclohexyl)-5-nitrobenzamide is sourced from PubChem (CID 43508871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).