6-bromohexyl 7,7,8,8,8-pentafluorooctyl carbonate

C15H24BrF5O3 — CID 167145010

IUPAC6-bromohexyl 7,7,8,8,8-pentafluorooctyl carbonate
SMILESO=C(OCCCCCCBr)OCCCCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C15H24BrF5O3/c16-10-6-2-4-8-12-24-13(22)23-11-7-3-1-5-9-14(17,18)15(19,20)21/h1-12H2
InChIKeyJFNSEUCRRIBRKM-UHFFFAOYSA-N
MW427.25 g/mol
LogP6.24
Rot. Bonds13

About 6-bromohexyl 7,7,8,8,8-pentafluorooctyl carbonate

6-bromohexyl 7,7,8,8,8-pentafluorooctyl carbonate (PubChem CID 167145010) has the molecular formula C15H24BrF5O3 and a molecular weight of 427.25 g/mol. Its IUPAC name is 6-bromohexyl 7,7,8,8,8-pentafluorooctyl carbonate.

Molecular Properties

Compound Name6-bromohexyl 7,7,8,8,8-pentafluorooctyl carbonate
PubChem CID167145010
Molecular FormulaC15H24BrF5O3
Molecular Weight427.25 g/mol
Exact Mass426.08
IUPAC Name6-bromohexyl 7,7,8,8,8-pentafluorooctyl carbonate
SMILESO=C(OCCCCCCBr)OCCCCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C15H24BrF5O3/c16-10-6-2-4-8-12-24-13(22)23-11-7-3-1-5-9-14(17,18)15(19,20)21/h1-12H2
InChIKeyJFNSEUCRRIBRKM-UHFFFAOYSA-N
XLogP6.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.25
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-bromohexyl 7,7,8,8,8-pentafluorooctyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(6,6,6-trifluorohexyl) carbonate
CID 175170485
6-bromohexyl undecyl carbonate
CID 163210907
bis(6-bromohexyl nonyl carbonate);carbonic acid
CID 175460185
6-bromohexyl prop-2-enyl carbonate
CID 10890766
5,5,6,6,6-pentafluorohexyl butanoate
CID 175496428
methyl 3,3,4,4,4-pentafluorobutyl carbonate
CID 154933839
methyl 11,11,12,12,12-pentafluorododecanoate
CID 11324149
6-bromohexyl carbamate
CID 174934401
10-bromodecyl 8-bromooctanoate
CID 71420607
6-(6-bromohexanoyloxy)hexyl 6-bromohexanoate
CID 20500750
8-bromooctyl 7-bromoheptanoate
CID 102434527
6,6-dimethylheptyl nonyl carbonate;ethane
CID 177149018

Frequently Asked Questions

What is the IUPAC name of 6-bromohexyl 7,7,8,8,8-pentafluorooctyl carbonate?
The IUPAC name of 6-bromohexyl 7,7,8,8,8-pentafluorooctyl carbonate (CID 167145010) is 6-bromohexyl 7,7,8,8,8-pentafluorooctyl carbonate.
What is the SMILES notation for 6-bromohexyl 7,7,8,8,8-pentafluorooctyl carbonate?
The canonical SMILES for 6-bromohexyl 7,7,8,8,8-pentafluorooctyl carbonate is O=C(OCCCCCCBr)OCCCCCCC(F)(F)C(F)(F)F.
What is the InChIKey of 6-bromohexyl 7,7,8,8,8-pentafluorooctyl carbonate?
The InChIKey is JFNSEUCRRIBRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrF5O3/c16-10-6-2-4-8-12-24-13(22)23-11-7-3-1-5-9-14(17,18)15(19,20)21/h1-12H2.
What are the key properties of 6-bromohexyl 7,7,8,8,8-pentafluorooctyl carbonate?
6-bromohexyl 7,7,8,8,8-pentafluorooctyl carbonate has a molecular weight of 427.25 g/mol, XLogP of 6.24, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromohexyl 7,7,8,8,8-pentafluorooctyl carbonate is sourced from PubChem (CID 167145010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).