4,4-dibromo-2,2-difluoro-1,3-bis(4,4,4-trifluoro-1-methoxybutan-2-yl)imidazolidine

C13H18Br2F8N2O2 — CID 139932696

IUPAC4,4-dibromo-2,2-difluoro-1,3-bis(4,4,4-trifluoro-1-methoxybutan-2-yl)imidazolidine
SMILESCOCC(CC(F)(F)F)N1CC(Br)(Br)N(C(COC)CC(F)(F)F)C1(F)F
InChIInChI=1S/C13H18Br2F8N2O2/c1-26-5-8(3-11(16,17)18)24-7-10(14,15)25(13(24,22)23)9(6-27-2)4-12(19,20)21/h8-9H,3-7H2,1-2H3
InChIKeyRVDHRKVTNMTCID-UHFFFAOYSA-N
MW546.09 g/mol
LogP4.53
Rot. Bonds8

About 4,4-dibromo-2,2-difluoro-1,3-bis(4,4,4-trifluoro-1-methoxybutan-2-yl)imidazolidine

4,4-dibromo-2,2-difluoro-1,3-bis(4,4,4-trifluoro-1-methoxybutan-2-yl)imidazolidine (PubChem CID 139932696) has the molecular formula C13H18Br2F8N2O2 and a molecular weight of 546.09 g/mol. Its IUPAC name is 4,4-dibromo-2,2-difluoro-1,3-bis(4,4,4-trifluoro-1-methoxybutan-2-yl)imidazolidine.

Molecular Properties

Compound Name4,4-dibromo-2,2-difluoro-1,3-bis(4,4,4-trifluoro-1-methoxybutan-2-yl)imidazolidine
PubChem CID139932696
Molecular FormulaC13H18Br2F8N2O2
Molecular Weight546.09 g/mol
Exact Mass543.96
IUPAC Name4,4-dibromo-2,2-difluoro-1,3-bis(4,4,4-trifluoro-1-methoxybutan-2-yl)imidazolidine
SMILESCOCC(CC(F)(F)F)N1CC(Br)(Br)N(C(COC)CC(F)(F)F)C1(F)F
InChIInChI=1S/C13H18Br2F8N2O2/c1-26-5-8(3-11(16,17)18)24-7-10(14,15)25(13(24,22)23)9(6-27-2)4-12(19,20)21/h8-9H,3-7H2,1-2H3
InChIKeyRVDHRKVTNMTCID-UHFFFAOYSA-N
XLogP4.53
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.09
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

4,4-Dibromo-1,3-bis(4,4,4-trifluoro-1-methoxybutan-2-yl)imidazolidin-2-one
CID 139925668
2,2-Difluoro-1-(2-methoxyethyl)-3-(1-methoxy-3-methylbutan-2-yl)imidazolidine
CID 139932601
2,2,4,4,5-Pentafluoro-1,3-bis(2-methoxypentan-3-yl)imidazolidine
CID 139932610
4,4,5,5-Tetrabromo-2,2-difluoro-1,3-bis(4-methoxyhexan-3-yl)imidazolidine
CID 139932614
2,2-Difluoro-1-(2-methoxyethyl)-3-(1-methoxypropan-2-yl)imidazolidine
CID 139932615
2,2-Difluoro-1-(2-methoxyethyl)-3-(2-methoxypentan-3-yl)imidazolidine
CID 139932618
4-Bromo-2,2-difluoro-1,3-bis(2-methoxyethyl)imidazolidine
CID 139932619
4,5-Dibromo-2,2-difluoro-1,3-bis(2-methoxyethyl)imidazolidine
CID 139932627
4-Bromo-2,2-difluoro-1,3-bis(2-methoxyethyl)-4,5-dimethylimidazolidine
CID 139932628
2,2-Difluoro-1,3-bis(2-methoxypropyl)-4,5-dimethylimidazolidine
CID 139932658
2,2-Difluoro-1-(2-methoxyethyl)-3-[1,1,1-trifluoro-3-(trifluoromethoxy)butan-2-yl]imidazolidine
CID 139932663
2,2-Difluoro-1-(2-methoxypentan-3-yl)-3-[2-(trifluoromethoxy)ethyl]-4-(trifluoromethyl)imidazolidine
CID 139932678

Frequently Asked Questions

What is the IUPAC name of 4,4-dibromo-2,2-difluoro-1,3-bis(4,4,4-trifluoro-1-methoxybutan-2-yl)imidazolidine?
The IUPAC name of 4,4-dibromo-2,2-difluoro-1,3-bis(4,4,4-trifluoro-1-methoxybutan-2-yl)imidazolidine (CID 139932696) is 4,4-dibromo-2,2-difluoro-1,3-bis(4,4,4-trifluoro-1-methoxybutan-2-yl)imidazolidine.
What is the SMILES notation for 4,4-dibromo-2,2-difluoro-1,3-bis(4,4,4-trifluoro-1-methoxybutan-2-yl)imidazolidine?
The canonical SMILES for 4,4-dibromo-2,2-difluoro-1,3-bis(4,4,4-trifluoro-1-methoxybutan-2-yl)imidazolidine is COCC(CC(F)(F)F)N1CC(Br)(Br)N(C(COC)CC(F)(F)F)C1(F)F.
What is the InChIKey of 4,4-dibromo-2,2-difluoro-1,3-bis(4,4,4-trifluoro-1-methoxybutan-2-yl)imidazolidine?
The InChIKey is RVDHRKVTNMTCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Br2F8N2O2/c1-26-5-8(3-11(16,17)18)24-7-10(14,15)25(13(24,22)23)9(6-27-2)4-12(19,20)21/h8-9H,3-7H2,1-2H3.
What are the key properties of 4,4-dibromo-2,2-difluoro-1,3-bis(4,4,4-trifluoro-1-methoxybutan-2-yl)imidazolidine?
4,4-dibromo-2,2-difluoro-1,3-bis(4,4,4-trifluoro-1-methoxybutan-2-yl)imidazolidine has a molecular weight of 546.09 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dibromo-2,2-difluoro-1,3-bis(4,4,4-trifluoro-1-methoxybutan-2-yl)imidazolidine is sourced from PubChem (CID 139932696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).