4-chloro-3,5-difluoro-N-methyl-2-nitroaniline

C7H5ClF2N2O2 — CID 122497392

IUPAC4-chloro-3,5-difluoro-N-methyl-2-nitroaniline
SMILESCNc1cc(F)c(Cl)c(F)c1[N+](=O)[O-]
InChIInChI=1S/C7H5ClF2N2O2/c1-11-4-2-3(9)5(8)6(10)7(4)12(13)14/h2,11H,1H3
InChIKeyJBOCJUJDGDBPNU-UHFFFAOYSA-N
MW222.58 g/mol
LogP2.57
Rot. Bonds2

About 4-chloro-3,5-difluoro-N-methyl-2-nitroaniline

4-chloro-3,5-difluoro-N-methyl-2-nitroaniline (PubChem CID 122497392) has the molecular formula C7H5ClF2N2O2 and a molecular weight of 222.58 g/mol. Its IUPAC name is 4-chloro-3,5-difluoro-N-methyl-2-nitroaniline.

Molecular Properties

Compound Name4-chloro-3,5-difluoro-N-methyl-2-nitroaniline
PubChem CID122497392
Molecular FormulaC7H5ClF2N2O2
Molecular Weight222.58 g/mol
Exact Mass222.00
IUPAC Name4-chloro-3,5-difluoro-N-methyl-2-nitroaniline
SMILESCNc1cc(F)c(Cl)c(F)c1[N+](=O)[O-]
InChIInChI=1S/C7H5ClF2N2O2/c1-11-4-2-3(9)5(8)6(10)7(4)12(13)14/h2,11H,1H3
InChIKeyJBOCJUJDGDBPNU-UHFFFAOYSA-N
XLogP2.57
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.58
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', '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

2,4-dichloro-1,5-difluoro-3-nitrobenzene
CID 10911296
4-fluoro-N,2-dimethyl-3-nitroaniline
CID 131053180
1-N-methyl-2-nitro-3-N-(2,4,5-trifluorophenyl)benzene-1,3-diamine
CID 80803787
4-bromo-3-fluoro-N-methyl-2-nitroaniline;3-fluoro-N-methyl-2-nitroaniline
CID 155047884
1,4-dichloro-2,3,5-trifluoro-6-nitrobenzene
CID 118841547
4-chloro-5-fluoro-3-nitrobenzene-1,2-diol
CID 88756964
5-fluoro-4-iodo-N-methyl-2-nitroaniline
CID 66100620
1,2,4-trifluoro-5-methyl-3-nitrobenzene
CID 23616418
1,2-dichloro-4-fluoro-5-methyl-3-nitrobenzene
CID 175351754
6-chloro-4-(methylamino)-5-nitropyridine-2-carboxylic acid
CID 165170507
2,3,6-trichloro-7-fluoro-5-nitroquinoxaline
CID 22097048
2,6-dichloro-3,5-difluoro-4-nitrophenol
CID 14405001

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3,5-difluoro-N-methyl-2-nitroaniline?
The IUPAC name of 4-chloro-3,5-difluoro-N-methyl-2-nitroaniline (CID 122497392) is 4-chloro-3,5-difluoro-N-methyl-2-nitroaniline.
What is the SMILES notation for 4-chloro-3,5-difluoro-N-methyl-2-nitroaniline?
The canonical SMILES for 4-chloro-3,5-difluoro-N-methyl-2-nitroaniline is CNc1cc(F)c(Cl)c(F)c1[N+](=O)[O-].
What is the InChIKey of 4-chloro-3,5-difluoro-N-methyl-2-nitroaniline?
The InChIKey is JBOCJUJDGDBPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClF2N2O2/c1-11-4-2-3(9)5(8)6(10)7(4)12(13)14/h2,11H,1H3.
What are the key properties of 4-chloro-3,5-difluoro-N-methyl-2-nitroaniline?
4-chloro-3,5-difluoro-N-methyl-2-nitroaniline has a molecular weight of 222.58 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3,5-difluoro-N-methyl-2-nitroaniline is sourced from PubChem (CID 122497392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).