3,4-difluoro-1-methyl-2-(6-methyldodecan-6-yl)pyrrole

C18H31F2N — CID 146377449

IUPAC3,4-difluoro-1-methyl-2-(6-methyldodecan-6-yl)pyrrole
SMILESCCCCCCC(C)(CCCCC)c1c(F)c(F)cn1C
InChIInChI=1S/C18H31F2N/c1-5-7-9-11-13-18(3,12-10-8-6-2)17-16(20)15(19)14-21(17)4/h14H,5-13H2,1-4H3
InChIKeyQIHXEMWJYANWCD-UHFFFAOYSA-N
MW299.45 g/mol
LogP6.11
Rot. Bonds10

About 3,4-difluoro-1-methyl-2-(6-methyldodecan-6-yl)pyrrole

3,4-difluoro-1-methyl-2-(6-methyldodecan-6-yl)pyrrole (PubChem CID 146377449) has the molecular formula C18H31F2N and a molecular weight of 299.45 g/mol. Its IUPAC name is 3,4-difluoro-1-methyl-2-(6-methyldodecan-6-yl)pyrrole.

Molecular Properties

Compound Name3,4-difluoro-1-methyl-2-(6-methyldodecan-6-yl)pyrrole
PubChem CID146377449
Molecular FormulaC18H31F2N
Molecular Weight299.45 g/mol
Exact Mass299.24
IUPAC Name3,4-difluoro-1-methyl-2-(6-methyldodecan-6-yl)pyrrole
SMILESCCCCCCC(C)(CCCCC)c1c(F)c(F)cn1C
InChIInChI=1S/C18H31F2N/c1-5-7-9-11-13-18(3,12-10-8-6-2)17-16(20)15(19)14-21(17)4/h14H,5-13H2,1-4H3
InChIKeyQIHXEMWJYANWCD-UHFFFAOYSA-N
XLogP6.11
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.45
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3,5-trimethyl-2-(6-methyldodecan-6-yl)pyrrole
CID 146376804
4-chloro-1-methyl-2-(6-methyldodecan-6-yl)pyrrole
CID 146377588
2-chloro-1-methyl-4-(6-methyldodecan-6-yl)pyrrole
CID 146378002
2-iodo-1-methyl-5-(6-methyldodecan-6-yl)pyrrole
CID 146377615
3-fluoro-5-(6-methyldodecan-6-yl)-1H-pyrazole
CID 146377789
2-methoxy-1-methyl-4-(6-methyldodecan-6-yl)imidazole
CID 146378115
1-fluoro-2-(2-methyloctan-2-yl)benzene
CID 155122993
5-fluoro-2-(6-methyldodecan-6-yl)pyrimidine
CID 130435856
5-fluoro-1,3-dimethyl-4-(6-methyldodecan-6-yl)pyrazole
CID 146376882
3-fluoro-2-(5-methylundecan-5-yl)pyridine
CID 155261820
5-fluoro-1,4-dimethyl-3-(6-methyldodecan-6-yl)pyrazole
CID 146376862
2-(2,3-difluorophenyl)octan-2-ol
CID 114059370

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-1-methyl-2-(6-methyldodecan-6-yl)pyrrole?
The IUPAC name of 3,4-difluoro-1-methyl-2-(6-methyldodecan-6-yl)pyrrole (CID 146377449) is 3,4-difluoro-1-methyl-2-(6-methyldodecan-6-yl)pyrrole.
What is the SMILES notation for 3,4-difluoro-1-methyl-2-(6-methyldodecan-6-yl)pyrrole?
The canonical SMILES for 3,4-difluoro-1-methyl-2-(6-methyldodecan-6-yl)pyrrole is CCCCCCC(C)(CCCCC)c1c(F)c(F)cn1C.
What is the InChIKey of 3,4-difluoro-1-methyl-2-(6-methyldodecan-6-yl)pyrrole?
The InChIKey is QIHXEMWJYANWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31F2N/c1-5-7-9-11-13-18(3,12-10-8-6-2)17-16(20)15(19)14-21(17)4/h14H,5-13H2,1-4H3.
What are the key properties of 3,4-difluoro-1-methyl-2-(6-methyldodecan-6-yl)pyrrole?
3,4-difluoro-1-methyl-2-(6-methyldodecan-6-yl)pyrrole has a molecular weight of 299.45 g/mol, XLogP of 6.11, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-1-methyl-2-(6-methyldodecan-6-yl)pyrrole is sourced from PubChem (CID 146377449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).