3-chloro-5-fluoro-2-(4-methylnonan-4-yl)-1H-pyrrole

C14H23ClFN — CID 146377549

IUPAC3-chloro-5-fluoro-2-(4-methylnonan-4-yl)-1H-pyrrole
SMILESCCCCCC(C)(CCC)c1[nH]c(F)cc1Cl
InChIInChI=1S/C14H23ClFN/c1-4-6-7-9-14(3,8-5-2)13-11(15)10-12(16)17-13/h10,17H,4-9H2,1-3H3
InChIKeyJEHPHMKGMPESMC-UHFFFAOYSA-N
MW259.80 g/mol
LogP5.45
Rot. Bonds7

About 3-chloro-5-fluoro-2-(4-methylnonan-4-yl)-1H-pyrrole

3-chloro-5-fluoro-2-(4-methylnonan-4-yl)-1H-pyrrole (PubChem CID 146377549) has the molecular formula C14H23ClFN and a molecular weight of 259.80 g/mol. Its IUPAC name is 3-chloro-5-fluoro-2-(4-methylnonan-4-yl)-1H-pyrrole.

Molecular Properties

Compound Name3-chloro-5-fluoro-2-(4-methylnonan-4-yl)-1H-pyrrole
PubChem CID146377549
Molecular FormulaC14H23ClFN
Molecular Weight259.80 g/mol
Exact Mass259.15
IUPAC Name3-chloro-5-fluoro-2-(4-methylnonan-4-yl)-1H-pyrrole
SMILESCCCCCC(C)(CCC)c1[nH]c(F)cc1Cl
InChIInChI=1S/C14H23ClFN/c1-4-6-7-9-14(3,8-5-2)13-11(15)10-12(16)17-13/h10,17H,4-9H2,1-3H3
InChIKeyJEHPHMKGMPESMC-UHFFFAOYSA-N
XLogP5.45
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500259.80
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-fluoro-2-(4-methylnonan-4-yl)-1H-pyrrole?
The IUPAC name of 3-chloro-5-fluoro-2-(4-methylnonan-4-yl)-1H-pyrrole (CID 146377549) is 3-chloro-5-fluoro-2-(4-methylnonan-4-yl)-1H-pyrrole.
What is the SMILES notation for 3-chloro-5-fluoro-2-(4-methylnonan-4-yl)-1H-pyrrole?
The canonical SMILES for 3-chloro-5-fluoro-2-(4-methylnonan-4-yl)-1H-pyrrole is CCCCCC(C)(CCC)c1[nH]c(F)cc1Cl.
What is the InChIKey of 3-chloro-5-fluoro-2-(4-methylnonan-4-yl)-1H-pyrrole?
The InChIKey is JEHPHMKGMPESMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClFN/c1-4-6-7-9-14(3,8-5-2)13-11(15)10-12(16)17-13/h10,17H,4-9H2,1-3H3.
What are the key properties of 3-chloro-5-fluoro-2-(4-methylnonan-4-yl)-1H-pyrrole?
3-chloro-5-fluoro-2-(4-methylnonan-4-yl)-1H-pyrrole has a molecular weight of 259.80 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-fluoro-2-(4-methylnonan-4-yl)-1H-pyrrole is sourced from PubChem (CID 146377549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).