2-chloro-3,4,5-trifluoro-6-nitroaniline

C6H2ClF3N2O2 — CID 18929896

IUPAC2-chloro-3,4,5-trifluoro-6-nitroaniline
SMILESNc1c(Cl)c(F)c(F)c(F)c1[N+](=O)[O-]
InChIInChI=1S/C6H2ClF3N2O2/c7-1-2(8)3(9)4(10)6(5(1)11)12(13)14/h11H2
InChIKeyWTMXFHVXVOWDSG-UHFFFAOYSA-N
MW226.54 g/mol
LogP2.25
Rot. Bonds1

About 2-chloro-3,4,5-trifluoro-6-nitroaniline

2-chloro-3,4,5-trifluoro-6-nitroaniline (PubChem CID 18929896) has the molecular formula C6H2ClF3N2O2 and a molecular weight of 226.54 g/mol. Its IUPAC name is 2-chloro-3,4,5-trifluoro-6-nitroaniline.

Molecular Properties

Compound Name2-chloro-3,4,5-trifluoro-6-nitroaniline
PubChem CID18929896
Molecular FormulaC6H2ClF3N2O2
Molecular Weight226.54 g/mol
Exact Mass225.98
IUPAC Name2-chloro-3,4,5-trifluoro-6-nitroaniline
SMILESNc1c(Cl)c(F)c(F)c(F)c1[N+](=O)[O-]
InChIInChI=1S/C6H2ClF3N2O2/c7-1-2(8)3(9)4(10)6(5(1)11)12(13)14/h11H2
InChIKeyWTMXFHVXVOWDSG-UHFFFAOYSA-N
XLogP2.25
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.54
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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

1-chloro-2,3,4,5-tetrafluoro-6-nitrobenzene
CID 23234795
1,4-dichloro-2,3,5-trifluoro-6-nitrobenzene
CID 118841547
1-chloro-2,3,4-trifluoro-5-nitro-6-(nitromethyl)benzene
CID 23622463
2,3,5,6-tetranitrobenzene-1,4-diamine
CID 14921108
2,6-dichloro-3,5-difluoro-4-nitrophenol
CID 14405001
3-chloro-6-fluoro-2-nitroaniline
CID 123133688
3,4,6-trichloro-2-nitroaniline
CID 3397577
2,4-dichloro-1,5-difluoro-3-nitrobenzene
CID 10911296
4,6-dichloro-2-nitrobenzene-1,3-diamine
CID 131861506
5-chloro-4-fluoro-3-nitropyridin-2-amine
CID 135394983
1,2,4,5-tetrachloro-3-nitro-6-(trifluoromethyl)benzene
CID 20542160
3,6-dichloro-2-nitroaniline
CID 3576459

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3,4,5-trifluoro-6-nitroaniline?
The IUPAC name of 2-chloro-3,4,5-trifluoro-6-nitroaniline (CID 18929896) is 2-chloro-3,4,5-trifluoro-6-nitroaniline.
What is the SMILES notation for 2-chloro-3,4,5-trifluoro-6-nitroaniline?
The canonical SMILES for 2-chloro-3,4,5-trifluoro-6-nitroaniline is Nc1c(Cl)c(F)c(F)c(F)c1[N+](=O)[O-].
What is the InChIKey of 2-chloro-3,4,5-trifluoro-6-nitroaniline?
The InChIKey is WTMXFHVXVOWDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2ClF3N2O2/c7-1-2(8)3(9)4(10)6(5(1)11)12(13)14/h11H2.
What are the key properties of 2-chloro-3,4,5-trifluoro-6-nitroaniline?
2-chloro-3,4,5-trifluoro-6-nitroaniline has a molecular weight of 226.54 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,4,5-trifluoro-6-nitroaniline is sourced from PubChem (CID 18929896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).