N-(2-chloroethyl)-N-(2,2-difluoroethyl)-4-methyl-3-nitrobenzamide

C12H13ClF2N2O3 — CID 107490874

IUPACN-(2-chloroethyl)-N-(2,2-difluoroethyl)-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)N(CCCl)CC(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13ClF2N2O3/c1-8-2-3-9(6-10(8)17(19)20)12(18)16(5-4-13)7-11(14)15/h2-3,6,11H,4-5,7H2,1H3
InChIKeyCQJHANBSFARCLU-UHFFFAOYSA-N
MW306.70 g/mol
LogP2.85
Rot. Bonds6

About N-(2-chloroethyl)-N-(2,2-difluoroethyl)-4-methyl-3-nitrobenzamide

N-(2-chloroethyl)-N-(2,2-difluoroethyl)-4-methyl-3-nitrobenzamide (PubChem CID 107490874) has the molecular formula C12H13ClF2N2O3 and a molecular weight of 306.70 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-(2,2-difluoroethyl)-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-(2,2-difluoroethyl)-4-methyl-3-nitrobenzamide
PubChem CID107490874
Molecular FormulaC12H13ClF2N2O3
Molecular Weight306.70 g/mol
Exact Mass306.06
IUPAC NameN-(2-chloroethyl)-N-(2,2-difluoroethyl)-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)N(CCCl)CC(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13ClF2N2O3/c1-8-2-3-9(6-10(8)17(19)20)12(18)16(5-4-13)7-11(14)15/h2-3,6,11H,4-5,7H2,1H3
InChIKeyCQJHANBSFARCLU-UHFFFAOYSA-N
XLogP2.85
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.70
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

4-methyl-N,N-bis(3-methylbutyl)-3-nitrobenzamide
CID 60520289
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-4,5-difluoro-2-nitrobenzamide
CID 107490960
N-ethyl-4-methyl-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 24529355
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-methoxy-4-nitrobenzamide
CID 107491672
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-fluorobenzamide
CID 107491097
N-(3-chloropropyl)-4-methyl-3-nitrobenzamide
CID 3422807
bis(4-methyl-3-nitrophenyl)methanone
CID 2259929
N-(2-chloroethyl)-4-cyano-N-(2,2-difluoroethyl)benzamide
CID 107491206
N,4-dimethyl-3-nitro-N-(1-phenylethyl)benzamide
CID 46564802
N-[2-(dimethylamino)ethyl]-4-methyl-3-nitrobenzamide
CID 878179
3-methyl-4-nitro-N,N-dipropylbenzamide
CID 786985
1-(4-methyl-3-nitrophenyl)propan-1-one
CID 23244249

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-4-methyl-3-nitrobenzamide?
The IUPAC name of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-4-methyl-3-nitrobenzamide (CID 107490874) is N-(2-chloroethyl)-N-(2,2-difluoroethyl)-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)N(CCCl)CC(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-4-methyl-3-nitrobenzamide?
The InChIKey is CQJHANBSFARCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF2N2O3/c1-8-2-3-9(6-10(8)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-chloroethyl)-N-(2,2-difluoroethyl)-4-methyl-3-nitrobenzamide?
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-4-methyl-3-nitrobenzamide has a molecular weight of 306.70 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 107490874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).