benzyl-[3,5-bis(trifluoromethyl)phenyl]boranuide;[3,5-bis(trifluoromethyl)phenyl]-methylboranuide

C24H20B2F12-2 — CID 123916678

IUPACbenzyl-[3,5-bis(trifluoromethyl)phenyl]boranuide;[3,5-bis(trifluoromethyl)phenyl]-methylboranuide
SMILESC[BH2-]c1cc(C(F)(F)F)cc(C(F)(F)F)c1.FC(F)(F)c1cc([BH2-]Cc2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C15H12BF6.C9H8BF6/c17-14(18,19)11-6-12(15(20,21)22)8-13(7-11)16-9-10-4-2-1-3-5-10;1-10-7-3-5(8(11,12)13)2-6(4-7)9(14,15)16/h1-8H,9,16H2;2-4H,10H2,1H3/q2*-1
InChIKeyIZNYWCHFYPUQQP-UHFFFAOYSA-N
MW558.02 g/mol
LogP6.28
Rot. Bonds4

About benzyl-[3,5-bis(trifluoromethyl)phenyl]boranuide;[3,5-bis(trifluoromethyl)phenyl]-methylboranuide

benzyl-[3,5-bis(trifluoromethyl)phenyl]boranuide;[3,5-bis(trifluoromethyl)phenyl]-methylboranuide (PubChem CID 123916678) has the molecular formula C24H20B2F12-2 and a molecular weight of 558.02 g/mol. Its IUPAC name is benzyl-[3,5-bis(trifluoromethyl)phenyl]boranuide;[3,5-bis(trifluoromethyl)phenyl]-methylboranuide.

Molecular Properties

Compound Namebenzyl-[3,5-bis(trifluoromethyl)phenyl]boranuide;[3,5-bis(trifluoromethyl)phenyl]-methylboranuide
PubChem CID123916678
Molecular FormulaC24H20B2F12-2
Molecular Weight558.02 g/mol
Exact Mass558.16
IUPAC Namebenzyl-[3,5-bis(trifluoromethyl)phenyl]boranuide;[3,5-bis(trifluoromethyl)phenyl]-methylboranuide
SMILESC[BH2-]c1cc(C(F)(F)F)cc(C(F)(F)F)c1.FC(F)(F)c1cc([BH2-]Cc2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C15H12BF6.C9H8BF6/c17-14(18,19)11-6-12(15(20,21)22)8-13(7-11)16-9-10-4-2-1-3-5-10;1-10-7-3-5(8(11,12)13)2-6(4-7)9(14,15)16/h1-8H,9,16H2;2-4H,10H2,1H3/q2*-1
InChIKeyIZNYWCHFYPUQQP-UHFFFAOYSA-N
XLogP6.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.02
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3,5-bis(trifluoromethyl)benzene
CID 11993967
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-phenylmethanamine
CID 42776865
CID 54190272
CID 54190272
2-methyl-1-(2-phenylethyl)-4-(trifluoromethyl)benzene
CID 91426393
ethane;bis(trifluoromethylbenzene)
CID 142912000
1-[3,5-bis(trifluoromethyl)phenyl]-N-phenylmethoxymethanamine
CID 113341793
1-(3-phenylprop-2-ynyl)-3,5-bis(trifluoromethyl)benzene
CID 54756772
N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]ethanimine
CID 143471976
1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N,N,3-trimethyl-3-phenylbutan-1-amine
CID 87891731
CID 139733194
CID 139733194
1-[(3-fluorophenyl)methoxymethyl]-3,5-bis(trifluoromethyl)benzene
CID 87305693
tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;trityloxyphosphanium
CID 139748315

Frequently Asked Questions

What is the IUPAC name of benzyl-[3,5-bis(trifluoromethyl)phenyl]boranuide;[3,5-bis(trifluoromethyl)phenyl]-methylboranuide?
The IUPAC name of benzyl-[3,5-bis(trifluoromethyl)phenyl]boranuide;[3,5-bis(trifluoromethyl)phenyl]-methylboranuide (CID 123916678) is benzyl-[3,5-bis(trifluoromethyl)phenyl]boranuide;[3,5-bis(trifluoromethyl)phenyl]-methylboranuide.
What is the SMILES notation for benzyl-[3,5-bis(trifluoromethyl)phenyl]boranuide;[3,5-bis(trifluoromethyl)phenyl]-methylboranuide?
The canonical SMILES for benzyl-[3,5-bis(trifluoromethyl)phenyl]boranuide;[3,5-bis(trifluoromethyl)phenyl]-methylboranuide is C[BH2-]c1cc(C(F)(F)F)cc(C(F)(F)F)c1.FC(F)(F)c1cc([BH2-]Cc2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of benzyl-[3,5-bis(trifluoromethyl)phenyl]boranuide;[3,5-bis(trifluoromethyl)phenyl]-methylboranuide?
The InChIKey is IZNYWCHFYPUQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BF6.C9H8BF6/c17-14(18,19)11-6-12(15(20,21)22)8-13(7-11)16-9-10-4-2-1-3-5-10;1-10-7-3-5(8(11,12)13)2-6(4-7)9(14,15)16/h1-8H,9,16H2;2-4H,10H2,1H3/q2*-1.
What are the key properties of benzyl-[3,5-bis(trifluoromethyl)phenyl]boranuide;[3,5-bis(trifluoromethyl)phenyl]-methylboranuide?
benzyl-[3,5-bis(trifluoromethyl)phenyl]boranuide;[3,5-bis(trifluoromethyl)phenyl]-methylboranuide has a molecular weight of 558.02 g/mol, XLogP of 6.28, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[3,5-bis(trifluoromethyl)phenyl]boranuide;[3,5-bis(trifluoromethyl)phenyl]-methylboranuide is sourced from PubChem (CID 123916678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).