N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-methoxy-4-nitrobenzamide

C12H13BrF2N2O4 — CID 107491672

IUPACN-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-methoxy-4-nitrobenzamide
SMILESCOc1cc(C(=O)N(CCBr)CC(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13BrF2N2O4/c1-21-10-6-8(2-3-9(10)17(19)20)12(18)16(5-4-13)7-11(14)15/h2-3,6,11H,4-5,7H2,1H3
InChIKeyPAVWRKHWQCYNCA-UHFFFAOYSA-N
MW367.15 g/mol
LogP2.71
Rot. Bonds7

About N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-methoxy-4-nitrobenzamide

N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-methoxy-4-nitrobenzamide (PubChem CID 107491672) has the molecular formula C12H13BrF2N2O4 and a molecular weight of 367.15 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-methoxy-4-nitrobenzamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-methoxy-4-nitrobenzamide
PubChem CID107491672
Molecular FormulaC12H13BrF2N2O4
Molecular Weight367.15 g/mol
Exact Mass366.00
IUPAC NameN-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-methoxy-4-nitrobenzamide
SMILESCOc1cc(C(=O)N(CCBr)CC(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13BrF2N2O4/c1-21-10-6-8(2-3-9(10)17(19)20)12(18)16(5-4-13)7-11(14)15/h2-3,6,11H,4-5,7H2,1H3
InChIKeyPAVWRKHWQCYNCA-UHFFFAOYSA-N
XLogP2.71
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.15
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3,4-dihydroxybenzamide
CID 107729136
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-4-methyl-3-nitrobenzamide
CID 107490874
N-ethyl-3-methoxy-4-nitro-N-prop-2-enylbenzamide
CID 84558856
N-(3-bromopropyl)-3-methoxy-4-nitrobenzamide
CID 104783553
3-[(3-methoxy-4-nitrobenzoyl)-methylamino]propanoic acid
CID 83767980
2-[(3-methoxy-4-nitrobenzoyl)-methylamino]acetic acid
CID 115729869
1-(3-methoxy-4-nitrophenyl)ethanone
CID 11679990
N-(3-bromo-2-methylpropyl)-3-methoxy-4-nitrobenzamide
CID 104784829
N-(2-bromoethyl)-3-chloro-N-(2,2-difluoroethyl)-4-iodobenzamide
CID 107491616
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-6-methylpyridine-3-carboxamide
CID 107491529
1-(3-methoxy-4-nitrophenyl)-2-methylpropan-1-one
CID 83969059
3-methoxy-N-methyl-4-nitro-N-prop-2-ynylbenzamide
CID 113452700

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-methoxy-4-nitrobenzamide?
The IUPAC name of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-methoxy-4-nitrobenzamide (CID 107491672) is N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-methoxy-4-nitrobenzamide.
What is the SMILES notation for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-methoxy-4-nitrobenzamide?
The canonical SMILES for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-methoxy-4-nitrobenzamide is COc1cc(C(=O)N(CCBr)CC(F)F)ccc1[N+](=O)[O-].
What is the InChIKey of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-methoxy-4-nitrobenzamide?
The InChIKey is PAVWRKHWQCYNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2N2O4/c1-21-10-6-8(2-3-9(10)17(19)20)12(18)16(5-4-13)7-11(14)15/h2-3,6,11H,4-5,7H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-methoxy-4-nitrobenzamide?
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-methoxy-4-nitrobenzamide has a molecular weight of 367.15 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-methoxy-4-nitrobenzamide is sourced from PubChem (CID 107491672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).