1-bromo-10-fluorononacosane

C29H58BrF — CID 150013801

IUPAC1-bromo-10-fluorononacosane
SMILESCCCCCCCCCCCCCCCCCCCC(F)CCCCCCCCCBr
InChIInChI=1S/C29H58BrF/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23-26-29(31)27-24-21-18-16-19-22-25-28-30/h29H,2-28H2,1H3
InChIKeyDDVILEZYKQFMOO-UHFFFAOYSA-N
MW505.69 g/mol
LogP11.88
Rot. Bonds27

About 1-bromo-10-fluorononacosane

1-bromo-10-fluorononacosane (PubChem CID 150013801) has the molecular formula C29H58BrF and a molecular weight of 505.69 g/mol. Its IUPAC name is 1-bromo-10-fluorononacosane.

Molecular Properties

Compound Name1-bromo-10-fluorononacosane
PubChem CID150013801
Molecular FormulaC29H58BrF
Molecular Weight505.69 g/mol
Exact Mass504.37
IUPAC Name1-bromo-10-fluorononacosane
SMILESCCCCCCCCCCCCCCCCCCCC(F)CCCCCCCCCBr
InChIInChI=1S/C29H58BrF/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23-26-29(31)27-24-21-18-16-19-22-25-28-30/h29H,2-28H2,1H3
InChIKeyDDVILEZYKQFMOO-UHFFFAOYSA-N
XLogP11.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds27
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.69
LogP ≤ 511.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 177012761
4-fluorononane
CID 15062450
1-bromononadecane
CID 20496
1-bromooctane
CID 159764808
1-bromooctadecane
CID 8218
1,6-dibromododecane
CID 18940788
(5S)-5-fluorotetradecan-1-ol
CID 139697947
21-fluorotriacontan-11-ol
CID 173436816
2,6-difluorooctadecane
CID 174393944
5-fluorononane
CID 14113820

Frequently Asked Questions

What is the IUPAC name of 1-bromo-10-fluorononacosane?
The IUPAC name of 1-bromo-10-fluorononacosane (CID 150013801) is 1-bromo-10-fluorononacosane.
What is the SMILES notation for 1-bromo-10-fluorononacosane?
The canonical SMILES for 1-bromo-10-fluorononacosane is CCCCCCCCCCCCCCCCCCCC(F)CCCCCCCCCBr.
What is the InChIKey of 1-bromo-10-fluorononacosane?
The InChIKey is DDVILEZYKQFMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H58BrF/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23-26-29(31)27-24-21-18-16-19-22-25-28-30/h29H,2-28H2,1H3.
What are the key properties of 1-bromo-10-fluorononacosane?
1-bromo-10-fluorononacosane has a molecular weight of 505.69 g/mol, XLogP of 11.88, 27 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-10-fluorononacosane is sourced from PubChem (CID 150013801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).