2,5-difluoro-3-(6-methyldodecan-6-yl)-1H-pyrrole

C17H29F2N — CID 146377794

IUPAC2,5-difluoro-3-(6-methyldodecan-6-yl)-1H-pyrrole
SMILESCCCCCCC(C)(CCCCC)c1cc(F)[nH]c1F
InChIInChI=1S/C17H29F2N/c1-4-6-8-10-12-17(3,11-9-7-5-2)14-13-15(18)20-16(14)19/h13,20H,4-12H2,1-3H3
InChIKeyXSHDOMWNBVULSQ-UHFFFAOYSA-N
MW285.42 g/mol
LogP6.10
Rot. Bonds10

About 2,5-difluoro-3-(6-methyldodecan-6-yl)-1H-pyrrole

2,5-difluoro-3-(6-methyldodecan-6-yl)-1H-pyrrole (PubChem CID 146377794) has the molecular formula C17H29F2N and a molecular weight of 285.42 g/mol. Its IUPAC name is 2,5-difluoro-3-(6-methyldodecan-6-yl)-1H-pyrrole.

Molecular Properties

Compound Name2,5-difluoro-3-(6-methyldodecan-6-yl)-1H-pyrrole
PubChem CID146377794
Molecular FormulaC17H29F2N
Molecular Weight285.42 g/mol
Exact Mass285.23
IUPAC Name2,5-difluoro-3-(6-methyldodecan-6-yl)-1H-pyrrole
SMILESCCCCCCC(C)(CCCCC)c1cc(F)[nH]c1F
InChIInChI=1S/C17H29F2N/c1-4-6-8-10-12-17(3,11-9-7-5-2)14-13-15(18)20-16(14)19/h13,20H,4-12H2,1-3H3
InChIKeyXSHDOMWNBVULSQ-UHFFFAOYSA-N
XLogP6.10
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.42
LogP ≤ 56.10
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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Related Compounds

3-fluoro-5-(6-methyldodecan-6-yl)-1H-pyrazole
CID 146377789
2-fluoro-3-(5-methylundecan-5-yl)pyridine
CID 139342335
2-bromo-3-(5-methyldodecan-5-yl)-1H-pyrrole
CID 146376830
5-fluoro-2-(6-methyldodecan-6-yl)pyrimidine
CID 130435856
1-fluoro-2-(2-methyloctan-2-yl)benzene
CID 155122993
1-fluoro-4-methyl-2-(3-methyloctan-3-yl)benzene
CID 134457118
3-iodo-5-(6-methyldodecan-6-yl)-1H-pyrazole
CID 146377917
2-(2-fluorophenyl)nonan-2-ol
CID 65144891
3-bromo-5-(6-methyldodecan-6-yl)-1H-pyrazole
CID 146377948
4-methyl-3-(6-methyldodecan-6-yl)pyridine
CID 134177281
2,4-dibromo-1-(5-methyldecan-5-yl)benzene
CID 134536089
1-methoxy-2-(9-methylnonadecan-9-yl)benzene
CID 135163718

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-3-(6-methyldodecan-6-yl)-1H-pyrrole?
The IUPAC name of 2,5-difluoro-3-(6-methyldodecan-6-yl)-1H-pyrrole (CID 146377794) is 2,5-difluoro-3-(6-methyldodecan-6-yl)-1H-pyrrole.
What is the SMILES notation for 2,5-difluoro-3-(6-methyldodecan-6-yl)-1H-pyrrole?
The canonical SMILES for 2,5-difluoro-3-(6-methyldodecan-6-yl)-1H-pyrrole is CCCCCCC(C)(CCCCC)c1cc(F)[nH]c1F.
What is the InChIKey of 2,5-difluoro-3-(6-methyldodecan-6-yl)-1H-pyrrole?
The InChIKey is XSHDOMWNBVULSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29F2N/c1-4-6-8-10-12-17(3,11-9-7-5-2)14-13-15(18)20-16(14)19/h13,20H,4-12H2,1-3H3.
What are the key properties of 2,5-difluoro-3-(6-methyldodecan-6-yl)-1H-pyrrole?
2,5-difluoro-3-(6-methyldodecan-6-yl)-1H-pyrrole has a molecular weight of 285.42 g/mol, XLogP of 6.10, 10 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-3-(6-methyldodecan-6-yl)-1H-pyrrole is sourced from PubChem (CID 146377794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).