4-chloro-2,5-difluoroaniline;1-chloro-2,5-difluoro-4-nitrobenzene;ethanol

C14H12Cl2F4N2O3 — CID 158430373

IUPAC4-chloro-2,5-difluoroaniline;1-chloro-2,5-difluoro-4-nitrobenzene;ethanol
SMILESCCO.Nc1cc(F)c(Cl)cc1F.O=[N+]([O-])c1cc(F)c(Cl)cc1F
InChIInChI=1S/C6H2ClF2NO2.C6H4ClF2N.C2H6O/c7-3-1-5(9)6(10(11)12)2-4(3)8;7-3-1-5(9)6(10)2-4(3)8;1-2-3/h1-2H;1-2H,10H2;3H,2H2,1H3
InChIKeyHBOUVXRLBZAONI-UHFFFAOYSA-N
MW403.16 g/mol
LogP4.73
Rot. Bonds1

About 4-chloro-2,5-difluoroaniline;1-chloro-2,5-difluoro-4-nitrobenzene;ethanol

4-chloro-2,5-difluoroaniline;1-chloro-2,5-difluoro-4-nitrobenzene;ethanol (PubChem CID 158430373) has the molecular formula C14H12Cl2F4N2O3 and a molecular weight of 403.16 g/mol. Its IUPAC name is 4-chloro-2,5-difluoroaniline;1-chloro-2,5-difluoro-4-nitrobenzene;ethanol.

Molecular Properties

Compound Name4-chloro-2,5-difluoroaniline;1-chloro-2,5-difluoro-4-nitrobenzene;ethanol
PubChem CID158430373
Molecular FormulaC14H12Cl2F4N2O3
Molecular Weight403.16 g/mol
Exact Mass402.02
IUPAC Name4-chloro-2,5-difluoroaniline;1-chloro-2,5-difluoro-4-nitrobenzene;ethanol
SMILESCCO.Nc1cc(F)c(Cl)cc1F.O=[N+]([O-])c1cc(F)c(Cl)cc1F
InChIInChI=1S/C6H2ClF2NO2.C6H4ClF2N.C2H6O/c7-3-1-5(9)6(10(11)12)2-4(3)8;7-3-1-5(9)6(10)2-4(3)8;1-2-3/h1-2H;1-2H,10H2;3H,2H2,1H3
InChIKeyHBOUVXRLBZAONI-UHFFFAOYSA-N
XLogP4.73
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.16
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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-chloro-5-fluoro-2-nitroaniline
CID 10465141
(4-chloro-5-fluoro-2-nitrophenyl)methanol
CID 91619131
4-amino-2,5-difluorobenzoic acid;2,5-difluoro-4-nitrobenzoic acid
CID 158896033
1,4-difluoro-2,5-dinitrobenzene
CID 14951568
1-(2-chloro-4-fluoro-5-nitrophenyl)ethanone
CID 18314484
2-bromo-5-fluoro-4-nitroaniline
CID 57488513
(2,4-difluoro-5-nitrophenyl)methanol
CID 43753541
1-chloro-2-fluoro-5-iodo-4-nitrobenzene
CID 131559689
5-amino-4-fluoro-2-nitro-N-pentan-2-ylbenzamide
CID 62152144
1-(bromomethyl)-2-chloro-4-fluoro-5-nitrobenzene
CID 117062601
2-chloro-4-fluoro-5-nitrobenzoyl iodide
CID 167464714
N-(2-chloro-4-fluoro-5-nitrophenyl)acetamide
CID 18365929

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,5-difluoroaniline;1-chloro-2,5-difluoro-4-nitrobenzene;ethanol?
The IUPAC name of 4-chloro-2,5-difluoroaniline;1-chloro-2,5-difluoro-4-nitrobenzene;ethanol (CID 158430373) is 4-chloro-2,5-difluoroaniline;1-chloro-2,5-difluoro-4-nitrobenzene;ethanol.
What is the SMILES notation for 4-chloro-2,5-difluoroaniline;1-chloro-2,5-difluoro-4-nitrobenzene;ethanol?
The canonical SMILES for 4-chloro-2,5-difluoroaniline;1-chloro-2,5-difluoro-4-nitrobenzene;ethanol is CCO.Nc1cc(F)c(Cl)cc1F.O=[N+]([O-])c1cc(F)c(Cl)cc1F.
What is the InChIKey of 4-chloro-2,5-difluoroaniline;1-chloro-2,5-difluoro-4-nitrobenzene;ethanol?
The InChIKey is HBOUVXRLBZAONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2ClF2NO2.C6H4ClF2N.C2H6O/c7-3-1-5(9)6(10(11)12)2-4(3)8;7-3-1-5(9)6(10)2-4(3)8;1-2-3/h1-2H;1-2H,10H2;3H,2H2,1H3.
What are the key properties of 4-chloro-2,5-difluoroaniline;1-chloro-2,5-difluoro-4-nitrobenzene;ethanol?
4-chloro-2,5-difluoroaniline;1-chloro-2,5-difluoro-4-nitrobenzene;ethanol has a molecular weight of 403.16 g/mol, XLogP of 4.73, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,5-difluoroaniline;1-chloro-2,5-difluoro-4-nitrobenzene;ethanol is sourced from PubChem (CID 158430373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).