2-(4-bromo-5-fluoro-2-nitrophenyl)ethynyl-tri(propan-2-yl)silane

C17H23BrFNO2Si — CID 140863836

IUPAC2-(4-bromo-5-fluoro-2-nitrophenyl)ethynyl-tri(propan-2-yl)silane
SMILESCC(C)[Si](C#Cc1cc(F)c(Br)cc1[N+](=O)[O-])(C(C)C)C(C)C
InChIInChI=1S/C17H23BrFNO2Si/c1-11(2)23(12(3)4,13(5)6)8-7-14-9-16(19)15(18)10-17(14)20(21)22/h9-13H,1-6H3
InChIKeyOJMCPVOZSTVURW-UHFFFAOYSA-N
MW400.36 g/mol
LogP6.07
Rot. Bonds4

About 2-(4-bromo-5-fluoro-2-nitrophenyl)ethynyl-tri(propan-2-yl)silane

2-(4-bromo-5-fluoro-2-nitrophenyl)ethynyl-tri(propan-2-yl)silane (PubChem CID 140863836) has the molecular formula C17H23BrFNO2Si and a molecular weight of 400.36 g/mol. Its IUPAC name is 2-(4-bromo-5-fluoro-2-nitrophenyl)ethynyl-tri(propan-2-yl)silane.

Molecular Properties

Compound Name2-(4-bromo-5-fluoro-2-nitrophenyl)ethynyl-tri(propan-2-yl)silane
PubChem CID140863836
Molecular FormulaC17H23BrFNO2Si
Molecular Weight400.36 g/mol
Exact Mass399.07
IUPAC Name2-(4-bromo-5-fluoro-2-nitrophenyl)ethynyl-tri(propan-2-yl)silane
SMILESCC(C)[Si](C#Cc1cc(F)c(Br)cc1[N+](=O)[O-])(C(C)C)C(C)C
InChIInChI=1S/C17H23BrFNO2Si/c1-11(2)23(12(3)4,13(5)6)8-7-14-9-16(19)15(18)10-17(14)20(21)22/h9-13H,1-6H3
InChIKeyOJMCPVOZSTVURW-UHFFFAOYSA-N
XLogP6.07
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.36
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

CID 145165424
CID 145165424
1-(4-bromo-5-fluoro-2-nitrophenyl)propan-2-amine
CID 66110527
2-(4-bromo-2,5-dimethylphenyl)ethynyl-tri(propan-2-yl)silane
CID 102431450
4-bromo-5-fluoro-N-(6-methylheptan-2-yl)-2-nitroaniline
CID 66112428
4-bromo-N-(1-cyclopropylethyl)-5-fluoro-2-nitroaniline
CID 66111831
tri(propan-2-yl)-[2-[6,7,21,22-tetranitro-29-[2-tri(propan-2-yl)silylethynyl]-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaen-14-yl]ethynyl]silane
CID 122226167
1-(4-bromo-5-fluoro-2-nitrophenyl)-N,3-dimethylbutan-2-amine
CID 66109943
1-bromo-4-(3-chloro-2-methylpropyl)sulfanyl-2-fluoro-5-nitrobenzene
CID 66103130
2-(4-bromo-5-fluoro-2-nitroanilino)-3-methylbutanoic acid
CID 66112410
1-(4-bromo-5-fluoro-2-nitrophenyl)butan-2-amine
CID 66111121
4-bromo-5-fluoro-2-nitrobenzoyl chloride
CID 124925511
5-bromo-4-fluoro-N-(7-methyloctyl)-2-nitroaniline
CID 107816195

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-fluoro-2-nitrophenyl)ethynyl-tri(propan-2-yl)silane?
The IUPAC name of 2-(4-bromo-5-fluoro-2-nitrophenyl)ethynyl-tri(propan-2-yl)silane (CID 140863836) is 2-(4-bromo-5-fluoro-2-nitrophenyl)ethynyl-tri(propan-2-yl)silane.
What is the SMILES notation for 2-(4-bromo-5-fluoro-2-nitrophenyl)ethynyl-tri(propan-2-yl)silane?
The canonical SMILES for 2-(4-bromo-5-fluoro-2-nitrophenyl)ethynyl-tri(propan-2-yl)silane is CC(C)[Si](C#Cc1cc(F)c(Br)cc1[N+](=O)[O-])(C(C)C)C(C)C.
What is the InChIKey of 2-(4-bromo-5-fluoro-2-nitrophenyl)ethynyl-tri(propan-2-yl)silane?
The InChIKey is OJMCPVOZSTVURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrFNO2Si/c1-11(2)23(12(3)4,13(5)6)8-7-14-9-16(19)15(18)10-17(14)20(21)22/h9-13H,1-6H3.
What are the key properties of 2-(4-bromo-5-fluoro-2-nitrophenyl)ethynyl-tri(propan-2-yl)silane?
2-(4-bromo-5-fluoro-2-nitrophenyl)ethynyl-tri(propan-2-yl)silane has a molecular weight of 400.36 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-fluoro-2-nitrophenyl)ethynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 140863836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).