2,6-difluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-nitrobenzamide

C13H14F2N2O4 — CID 114751387

IUPAC2,6-difluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-nitrobenzamide
SMILESO=C(NCC1(CCO)CC1)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C13H14F2N2O4/c14-8-1-2-9(17(20)21)11(15)10(8)12(19)16-7-13(3-4-13)5-6-18/h1-2,18H,3-7H2,(H,16,19)
InChIKeyMPRZHLCJLCPJGE-UHFFFAOYSA-N
MW300.26 g/mol
LogP1.77
Rot. Bonds6

About 2,6-difluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-nitrobenzamide

2,6-difluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-nitrobenzamide (PubChem CID 114751387) has the molecular formula C13H14F2N2O4 and a molecular weight of 300.26 g/mol. Its IUPAC name is 2,6-difluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-nitrobenzamide
PubChem CID114751387
Molecular FormulaC13H14F2N2O4
Molecular Weight300.26 g/mol
Exact Mass300.09
IUPAC Name2,6-difluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-nitrobenzamide
SMILESO=C(NCC1(CCO)CC1)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C13H14F2N2O4/c14-8-1-2-9(17(20)21)11(15)10(8)12(19)16-7-13(3-4-13)5-6-18/h1-2,18H,3-7H2,(H,16,19)
InChIKeyMPRZHLCJLCPJGE-UHFFFAOYSA-N
XLogP1.77
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 51.77
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

2,6-difluoro-3-nitro-N-[(1-propylcyclopropyl)methyl]benzamide
CID 103762271
N-[(1-ethylcyclobutyl)methyl]-2,6-difluoro-3-nitrobenzamide
CID 103741643
N-[(1-cyclopropylcyclopropyl)methyl]-2,6-difluoro-3-nitrobenzamide
CID 103839394
4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-nitrobenzamide
CID 114756205
2,3,6-trifluoro-N-[[1-(2-hydroxyethyl)cyclobutyl]methyl]benzamide
CID 86816385
2,6-difluoro-3-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide
CID 103742620
2,6-difluoro-N-[(1-methylsulfanylcyclobutyl)methyl]-3-nitrobenzamide
CID 107299298
N-(2-bromoethyl)-2,6-difluoro-3-nitrobenzamide
CID 79772843
N-(1-ethylcyclobutyl)-2,6-difluoro-3-nitrobenzamide
CID 107122310
N-[2-(carbamoylamino)ethyl]-2,6-difluoro-3-nitrobenzamide
CID 103740689
2,6-difluoro-N-[(2-methylcyclopropyl)methyl]-3-nitrobenzamide
CID 103740035
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-4-methyl-3-nitrobenzamide
CID 114751351

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-nitrobenzamide?
The IUPAC name of 2,6-difluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-nitrobenzamide (CID 114751387) is 2,6-difluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-nitrobenzamide.
What is the SMILES notation for 2,6-difluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-nitrobenzamide?
The canonical SMILES for 2,6-difluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-nitrobenzamide is O=C(NCC1(CCO)CC1)c1c(F)ccc([N+](=O)[O-])c1F.
What is the InChIKey of 2,6-difluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-nitrobenzamide?
The InChIKey is MPRZHLCJLCPJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O4/c14-8-1-2-9(17(20)21)11(15)10(8)12(19)16-7-13(3-4-13)5-6-18/h1-2,18H,3-7H2,(H,16,19).
What are the key properties of 2,6-difluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-nitrobenzamide?
2,6-difluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-nitrobenzamide has a molecular weight of 300.26 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 114751387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).