1-fluoro-4-(2,4,4-trimethyl-3-nitrosopent-1-enyl)benzene

C14H18FNO — CID 90844040

IUPAC1-fluoro-4-(2,4,4-trimethyl-3-nitrosopent-1-enyl)benzene
SMILESCC(=Cc1ccc(F)cc1)C(N=O)C(C)(C)C
InChIInChI=1S/C14H18FNO/c1-10(13(16-17)14(2,3)4)9-11-5-7-12(15)8-6-11/h5-9,13H,1-4H3
InChIKeyHSSNSKOSYMWFHW-UHFFFAOYSA-N
MW235.30 g/mol
LogP4.41
Rot. Bonds3

About 1-fluoro-4-(2,4,4-trimethyl-3-nitrosopent-1-enyl)benzene

1-fluoro-4-(2,4,4-trimethyl-3-nitrosopent-1-enyl)benzene (PubChem CID 90844040) has the molecular formula C14H18FNO and a molecular weight of 235.30 g/mol. Its IUPAC name is 1-fluoro-4-(2,4,4-trimethyl-3-nitrosopent-1-enyl)benzene.

Molecular Properties

Compound Name1-fluoro-4-(2,4,4-trimethyl-3-nitrosopent-1-enyl)benzene
PubChem CID90844040
Molecular FormulaC14H18FNO
Molecular Weight235.30 g/mol
Exact Mass235.14
IUPAC Name1-fluoro-4-(2,4,4-trimethyl-3-nitrosopent-1-enyl)benzene
SMILESCC(=Cc1ccc(F)cc1)C(N=O)C(C)(C)C
InChIInChI=1S/C14H18FNO/c1-10(13(16-17)14(2,3)4)9-11-5-7-12(15)8-6-11/h5-9,13H,1-4H3
InChIKeyHSSNSKOSYMWFHW-UHFFFAOYSA-N
XLogP4.41
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-(2,4,4-trimethyl-3-nitrosopent-1-enyl)benzene?
The IUPAC name of 1-fluoro-4-(2,4,4-trimethyl-3-nitrosopent-1-enyl)benzene (CID 90844040) is 1-fluoro-4-(2,4,4-trimethyl-3-nitrosopent-1-enyl)benzene.
What is the SMILES notation for 1-fluoro-4-(2,4,4-trimethyl-3-nitrosopent-1-enyl)benzene?
The canonical SMILES for 1-fluoro-4-(2,4,4-trimethyl-3-nitrosopent-1-enyl)benzene is CC(=Cc1ccc(F)cc1)C(N=O)C(C)(C)C.
What is the InChIKey of 1-fluoro-4-(2,4,4-trimethyl-3-nitrosopent-1-enyl)benzene?
The InChIKey is HSSNSKOSYMWFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO/c1-10(13(16-17)14(2,3)4)9-11-5-7-12(15)8-6-11/h5-9,13H,1-4H3.
What are the key properties of 1-fluoro-4-(2,4,4-trimethyl-3-nitrosopent-1-enyl)benzene?
1-fluoro-4-(2,4,4-trimethyl-3-nitrosopent-1-enyl)benzene has a molecular weight of 235.30 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-(2,4,4-trimethyl-3-nitrosopent-1-enyl)benzene is sourced from PubChem (CID 90844040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).