1-chloro-2-fluoro-4-nitrobenzene;(2-fluoro-4-nitrophenyl)-trimethylsilane;3-fluoro-4-trimethylsilylaniline

C24H29ClF3N3O4Si2 — CID 161325438

IUPAC1-chloro-2-fluoro-4-nitrobenzene;(2-fluoro-4-nitrophenyl)-trimethylsilane;3-fluoro-4-trimethylsilylaniline
SMILESC[Si](C)(C)c1ccc(N)cc1F.C[Si](C)(C)c1ccc([N+](=O)[O-])cc1F.O=[N+]([O-])c1ccc(Cl)c(F)c1
InChIInChI=1S/C9H12FNO2Si.C9H14FNSi.C6H3ClFNO2/c1-14(2,3)9-5-4-7(11(12)13)6-8(9)10;1-12(2,3)9-5-4-7(11)6-8(9)10;7-5-2-1-4(9(10)11)3-6(5)8/h4-6H,1-3H3;4-6H,11H2,1-3H3;1-3H
InChIKeyVKRXZYYDFHYIAS-UHFFFAOYSA-N
MW572.13 g/mol
LogP6.62
Rot. Bonds4

About 1-chloro-2-fluoro-4-nitrobenzene;(2-fluoro-4-nitrophenyl)-trimethylsilane;3-fluoro-4-trimethylsilylaniline

1-chloro-2-fluoro-4-nitrobenzene;(2-fluoro-4-nitrophenyl)-trimethylsilane;3-fluoro-4-trimethylsilylaniline (PubChem CID 161325438) has the molecular formula C24H29ClF3N3O4Si2 and a molecular weight of 572.13 g/mol. Its IUPAC name is 1-chloro-2-fluoro-4-nitrobenzene;(2-fluoro-4-nitrophenyl)-trimethylsilane;3-fluoro-4-trimethylsilylaniline.

Molecular Properties

Compound Name1-chloro-2-fluoro-4-nitrobenzene;(2-fluoro-4-nitrophenyl)-trimethylsilane;3-fluoro-4-trimethylsilylaniline
PubChem CID161325438
Molecular FormulaC24H29ClF3N3O4Si2
Molecular Weight572.13 g/mol
Exact Mass571.13
IUPAC Name1-chloro-2-fluoro-4-nitrobenzene;(2-fluoro-4-nitrophenyl)-trimethylsilane;3-fluoro-4-trimethylsilylaniline
SMILESC[Si](C)(C)c1ccc(N)cc1F.C[Si](C)(C)c1ccc([N+](=O)[O-])cc1F.O=[N+]([O-])c1ccc(Cl)c(F)c1
InChIInChI=1S/C9H12FNO2Si.C9H14FNSi.C6H3ClFNO2/c1-14(2,3)9-5-4-7(11(12)13)6-8(9)10;1-12(2,3)9-5-4-7(11)6-8(9)10;7-5-2-1-4(9(10)11)3-6(5)8/h4-6H,1-3H3;4-6H,11H2,1-3H3;1-3H
InChIKeyVKRXZYYDFHYIAS-UHFFFAOYSA-N
XLogP6.62
TPSA112.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.13
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

1,3-dichloro-2-fluorobenzene;1,2-dichloro-4-nitrobenzene
CID 141059072
aniline;1,2-dichloro-4-nitrobenzene
CID 86084076
3-chloro-4,5-difluoroaniline;1-chloro-2,3-difluoro-5-nitrobenzene
CID 159546994
4-[(2-chloro-4-nitrophenyl)methylsulfinyl]-3-fluoroaniline
CID 81184668
3-fluoro-4-morpholin-4-ylaniline;4-(2-fluoro-4-nitrophenyl)morpholine
CID 69365394
4-amino-2-fluoro-N-(trideuteriomethyl)benzamide;2-fluoro-4-nitro-N-(trideuteriomethyl)benzamide
CID 161172413
4-chloro-3-N-(5-nitro-1,3-benzoxazol-2-yl)benzene-1,3-diamine
CID 79881200
2-fluoro-4-nitro-1-prop-2-enylbenzene;3-fluoro-4-propylaniline
CID 157429594
methanamine;4-nitroaniline
CID 22708932
1-chloro-2-methyl-4-nitrobenzene;sulfane
CID 162192887
1,2-dichloro-4-nitrobenzene;1,2,3-trichloro-5-nitrobenzene
CID 155677930
2-(5-amino-2-chloroanilino)-5-nitrobenzamide
CID 61014850

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-fluoro-4-nitrobenzene;(2-fluoro-4-nitrophenyl)-trimethylsilane;3-fluoro-4-trimethylsilylaniline?
The IUPAC name of 1-chloro-2-fluoro-4-nitrobenzene;(2-fluoro-4-nitrophenyl)-trimethylsilane;3-fluoro-4-trimethylsilylaniline (CID 161325438) is 1-chloro-2-fluoro-4-nitrobenzene;(2-fluoro-4-nitrophenyl)-trimethylsilane;3-fluoro-4-trimethylsilylaniline.
What is the SMILES notation for 1-chloro-2-fluoro-4-nitrobenzene;(2-fluoro-4-nitrophenyl)-trimethylsilane;3-fluoro-4-trimethylsilylaniline?
The canonical SMILES for 1-chloro-2-fluoro-4-nitrobenzene;(2-fluoro-4-nitrophenyl)-trimethylsilane;3-fluoro-4-trimethylsilylaniline is C[Si](C)(C)c1ccc(N)cc1F.C[Si](C)(C)c1ccc([N+](=O)[O-])cc1F.O=[N+]([O-])c1ccc(Cl)c(F)c1.
What is the InChIKey of 1-chloro-2-fluoro-4-nitrobenzene;(2-fluoro-4-nitrophenyl)-trimethylsilane;3-fluoro-4-trimethylsilylaniline?
The InChIKey is VKRXZYYDFHYIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNO2Si.C9H14FNSi.C6H3ClFNO2/c1-14(2,3)9-5-4-7(11(12)13)6-8(9)10;1-12(2,3)9-5-4-7(11)6-8(9)10;7-5-2-1-4(9(10)11)3-6(5)8/h4-6H,1-3H3;4-6H,11H2,1-3H3;1-3H.
What are the key properties of 1-chloro-2-fluoro-4-nitrobenzene;(2-fluoro-4-nitrophenyl)-trimethylsilane;3-fluoro-4-trimethylsilylaniline?
1-chloro-2-fluoro-4-nitrobenzene;(2-fluoro-4-nitrophenyl)-trimethylsilane;3-fluoro-4-trimethylsilylaniline has a molecular weight of 572.13 g/mol, XLogP of 6.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-fluoro-4-nitrobenzene;(2-fluoro-4-nitrophenyl)-trimethylsilane;3-fluoro-4-trimethylsilylaniline is sourced from PubChem (CID 161325438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).