bis(3-chloro-4-methylphenyl)-hexyl-[3-(trifluoromethyl)phenyl]boranuide

C27H29BCl2F3- — CID 174115549

IUPACbis(3-chloro-4-methylphenyl)-hexyl-[3-(trifluoromethyl)phenyl]boranuide
SMILESCCCCCC[B-](c1cccc(C(F)(F)F)c1)(c1ccc(C)c(Cl)c1)c1ccc(C)c(Cl)c1
InChIInChI=1S/C27H29BCl2F3/c1-4-5-6-7-15-28(23-13-11-19(2)25(29)17-23,24-14-12-20(3)26(30)18-24)22-10-8-9-21(16-22)27(31,32)33/h8-14,16-18H,4-7,15H2,1-3H3/q-1
InChIKeyFUJYRQGZGCFVJF-UHFFFAOYSA-N
MW492.24 g/mol
LogP7.68
Rot. Bonds8

About bis(3-chloro-4-methylphenyl)-hexyl-[3-(trifluoromethyl)phenyl]boranuide

bis(3-chloro-4-methylphenyl)-hexyl-[3-(trifluoromethyl)phenyl]boranuide (PubChem CID 174115549) has the molecular formula C27H29BCl2F3- and a molecular weight of 492.24 g/mol. Its IUPAC name is bis(3-chloro-4-methylphenyl)-hexyl-[3-(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Namebis(3-chloro-4-methylphenyl)-hexyl-[3-(trifluoromethyl)phenyl]boranuide
PubChem CID174115549
Molecular FormulaC27H29BCl2F3-
Molecular Weight492.24 g/mol
Exact Mass491.17
IUPAC Namebis(3-chloro-4-methylphenyl)-hexyl-[3-(trifluoromethyl)phenyl]boranuide
SMILESCCCCCC[B-](c1cccc(C(F)(F)F)c1)(c1ccc(C)c(Cl)c1)c1ccc(C)c(Cl)c1
InChIInChI=1S/C27H29BCl2F3/c1-4-5-6-7-15-28(23-13-11-19(2)25(29)17-23,24-14-12-20(3)26(30)18-24)22-10-8-9-21(16-22)27(31,32)33/h8-14,16-18H,4-7,15H2,1-3H3/q-1
InChIKeyFUJYRQGZGCFVJF-UHFFFAOYSA-N
XLogP7.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.24
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(3-chloro-4-methylphenyl)-hexyl-diphenylboranuide
CID 176748771
hexyl-tris[3-(trifluoromethyl)phenyl]boranuide;tetrabutylazanium
CID 87203345
benzyl-hexadecyl-dimethylazanium;tetrabutylazanium;bis(tris(3-chloro-4-methylphenyl)-dodecylboranuide)
CID 160761607
hexyl-tris[3-(trifluoromethyl)phenyl]boranuide;[2-[(2Z,4E)-5-phenylpenta-2,4-dien-2-yl]phenyl]azanium
CID 87203290
(3-fluorophenyl)-hexyl-diphenylboranuide
CID 176748764
N-heptyl-3-(trifluoromethyl)aniline
CID 4711840
N-octyl-3-(trifluoromethyl)aniline
CID 43129188
butyl-tris(3-methylphenyl)boranuide
CID 139835830
4-methyl-N-nonyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 159455966
2-(heptylamino)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 54814618
3-chloro-N-dodecyl-4-methylaniline
CID 63487569
N-octyl-3-(trifluoromethyl)benzenesulfonamide
CID 67803477

Frequently Asked Questions

What is the IUPAC name of bis(3-chloro-4-methylphenyl)-hexyl-[3-(trifluoromethyl)phenyl]boranuide?
The IUPAC name of bis(3-chloro-4-methylphenyl)-hexyl-[3-(trifluoromethyl)phenyl]boranuide (CID 174115549) is bis(3-chloro-4-methylphenyl)-hexyl-[3-(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for bis(3-chloro-4-methylphenyl)-hexyl-[3-(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for bis(3-chloro-4-methylphenyl)-hexyl-[3-(trifluoromethyl)phenyl]boranuide is CCCCCC[B-](c1cccc(C(F)(F)F)c1)(c1ccc(C)c(Cl)c1)c1ccc(C)c(Cl)c1.
What is the InChIKey of bis(3-chloro-4-methylphenyl)-hexyl-[3-(trifluoromethyl)phenyl]boranuide?
The InChIKey is FUJYRQGZGCFVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BCl2F3/c1-4-5-6-7-15-28(23-13-11-19(2)25(29)17-23,24-14-12-20(3)26(30)18-24)22-10-8-9-21(16-22)27(31,32)33/h8-14,16-18H,4-7,15H2,1-3H3/q-1.
What are the key properties of bis(3-chloro-4-methylphenyl)-hexyl-[3-(trifluoromethyl)phenyl]boranuide?
bis(3-chloro-4-methylphenyl)-hexyl-[3-(trifluoromethyl)phenyl]boranuide has a molecular weight of 492.24 g/mol, XLogP of 7.68, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-chloro-4-methylphenyl)-hexyl-[3-(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 174115549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).