bis(N,N-dibenzyl-1,1-difluoro-1-(2-fluorophenyl)methanamine);dihydrofluoride

C42H38F8N2 — CID 171928248

IUPACbis(N,N-dibenzyl-1,1-difluoro-1-(2-fluorophenyl)methanamine);dihydrofluoride
SMILESF.F.Fc1ccccc1C(F)(F)N(Cc1ccccc1)Cc1ccccc1.Fc1ccccc1C(F)(F)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/2C21H18F3N.2FH/c2*22-20-14-8-7-13-19(20)21(23,24)25(15-17-9-3-1-4-10-17)16-18-11-5-2-6-12-18;;/h2*1-14H,15-16H2;2*1H
InChIKeyBRSPTXCPXMRGMH-UHFFFAOYSA-N
MW722.76 g/mol
LogP11.46
Rot. Bonds12

About bis(N,N-dibenzyl-1,1-difluoro-1-(2-fluorophenyl)methanamine);dihydrofluoride

bis(N,N-dibenzyl-1,1-difluoro-1-(2-fluorophenyl)methanamine);dihydrofluoride (PubChem CID 171928248) has the molecular formula C42H38F8N2 and a molecular weight of 722.76 g/mol. Its IUPAC name is bis(N,N-dibenzyl-1,1-difluoro-1-(2-fluorophenyl)methanamine);dihydrofluoride.

Molecular Properties

Compound Namebis(N,N-dibenzyl-1,1-difluoro-1-(2-fluorophenyl)methanamine);dihydrofluoride
PubChem CID171928248
Molecular FormulaC42H38F8N2
Molecular Weight722.76 g/mol
Exact Mass722.29
IUPAC Namebis(N,N-dibenzyl-1,1-difluoro-1-(2-fluorophenyl)methanamine);dihydrofluoride
SMILESF.F.Fc1ccccc1C(F)(F)N(Cc1ccccc1)Cc1ccccc1.Fc1ccccc1C(F)(F)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/2C21H18F3N.2FH/c2*22-20-14-8-7-13-19(20)21(23,24)25(15-17-9-3-1-4-10-17)16-18-11-5-2-6-12-18;;/h2*1-14H,15-16H2;2*1H
InChIKeyBRSPTXCPXMRGMH-UHFFFAOYSA-N
XLogP11.46
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.76
LogP ≤ 511.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-benzyl-N'-(trifluoromethyl)ethane-1,2-diamine
CID 67641807
1-fluoro-2-(trifluoromethyl)benzene;hydrochloride
CID 174766885
2-(2-fluorophenyl)-1-phenylbutan-2-amine
CID 79007656
1-(2-fluorophenyl)-1,2-diphenylethanol
CID 66572227
dipotassium;1-fluoro-2-(trifluoromethyl)benzene;oxygen(2-)
CID 172725076
1-[difluoro(isocyanato)methyl]-2-fluorobenzene
CID 105442426
N-benzyl-1,1,1-trifluoro-N-methylmethanamine
CID 5167579
2-(benzylamino)-2-(2-fluorophenyl)propan-1-ol
CID 61046917
2,2-difluoro-2-(2-fluorophenyl)acetic acid
CID 62492425
benzyl-(2-fluorophenyl)carbamic acid
CID 67213416
N,N-bis[(4-fluorophenyl)methyl]-1-phenylmethanamine
CID 15526238
CID 69226515
CID 69226515

Frequently Asked Questions

What is the IUPAC name of bis(N,N-dibenzyl-1,1-difluoro-1-(2-fluorophenyl)methanamine);dihydrofluoride?
The IUPAC name of bis(N,N-dibenzyl-1,1-difluoro-1-(2-fluorophenyl)methanamine);dihydrofluoride (CID 171928248) is bis(N,N-dibenzyl-1,1-difluoro-1-(2-fluorophenyl)methanamine);dihydrofluoride.
What is the SMILES notation for bis(N,N-dibenzyl-1,1-difluoro-1-(2-fluorophenyl)methanamine);dihydrofluoride?
The canonical SMILES for bis(N,N-dibenzyl-1,1-difluoro-1-(2-fluorophenyl)methanamine);dihydrofluoride is F.F.Fc1ccccc1C(F)(F)N(Cc1ccccc1)Cc1ccccc1.Fc1ccccc1C(F)(F)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of bis(N,N-dibenzyl-1,1-difluoro-1-(2-fluorophenyl)methanamine);dihydrofluoride?
The InChIKey is BRSPTXCPXMRGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H18F3N.2FH/c2*22-20-14-8-7-13-19(20)21(23,24)25(15-17-9-3-1-4-10-17)16-18-11-5-2-6-12-18;;/h2*1-14H,15-16H2;2*1H.
What are the key properties of bis(N,N-dibenzyl-1,1-difluoro-1-(2-fluorophenyl)methanamine);dihydrofluoride?
bis(N,N-dibenzyl-1,1-difluoro-1-(2-fluorophenyl)methanamine);dihydrofluoride has a molecular weight of 722.76 g/mol, XLogP of 11.46, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N,N-dibenzyl-1,1-difluoro-1-(2-fluorophenyl)methanamine);dihydrofluoride is sourced from PubChem (CID 171928248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).