3-[(dihexadecylamino)methyl]-N'-(2,2,2-trifluoroethyl)benzenecarboximidamide

C42H76F3N3 — CID 12565128

IUPAC3-[(dihexadecylamino)methyl]-N'-(2,2,2-trifluoroethyl)benzenecarboximidamide
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)Cc1cccc(/C(N)=N/CC(F)(F)F)c1
InChIInChI=1S/C42H76F3N3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-48(35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-39-32-31-33-40(36-39)41(46)47-38-42(43,44)45/h31-33,36H,3-30,34-35,37-38H2,1-2H3,(H2,46,47)
InChIKeyUBAUYPTZWMVFBE-UHFFFAOYSA-N
MW680.09 g/mol
LogP13.72
Rot. Bonds34

About 3-[(dihexadecylamino)methyl]-N'-(2,2,2-trifluoroethyl)benzenecarboximidamide

3-[(dihexadecylamino)methyl]-N'-(2,2,2-trifluoroethyl)benzenecarboximidamide (PubChem CID 12565128) has the molecular formula C42H76F3N3 and a molecular weight of 680.09 g/mol. Its IUPAC name is 3-[(dihexadecylamino)methyl]-N'-(2,2,2-trifluoroethyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-[(dihexadecylamino)methyl]-N'-(2,2,2-trifluoroethyl)benzenecarboximidamide
PubChem CID12565128
Molecular FormulaC42H76F3N3
Molecular Weight680.09 g/mol
Exact Mass679.60
IUPAC Name3-[(dihexadecylamino)methyl]-N'-(2,2,2-trifluoroethyl)benzenecarboximidamide
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)Cc1cccc(/C(N)=N/CC(F)(F)F)c1
InChIInChI=1S/C42H76F3N3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-48(35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-39-32-31-33-40(36-39)41(46)47-38-42(43,44)45/h31-33,36H,3-30,34-35,37-38H2,1-2H3,(H2,46,47)
InChIKeyUBAUYPTZWMVFBE-UHFFFAOYSA-N
XLogP13.72
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.09
LogP ≤ 513.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-octyl-N-[[3-(trifluoromethyl)phenyl]methyl]octan-1-amine
CID 6426222
ethyl 3-[(dihexadecylamino)methyl]benzenecarboximidate;dihydrochloride
CID 70618744
3-[(dipropylamino)methyl]benzamide
CID 82041313
N-decyl-N-[(3-methylphenyl)methyl]decan-1-amine
CID 6426056
N'-hydroxy-3-[[2-hydroxyethyl(propyl)amino]methyl]benzenecarboximidamide
CID 61424625
2-[(3-aminophenyl)methyl-octylamino]acetamide
CID 43461268
N-[(3-bromophenyl)methyl]-N-undecylundecan-1-amine
CID 6426450
3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
CID 55011184
1-amino-2-[3-[(dihexadecylamino)methyl]phenyl]butan-1-ol
CID 57019954
3-[[(3-butanoylphenyl)methyl-ethylamino]methyl]benzamide;ethane;nonane
CID 142139143
3-[(3-fluorophenyl)methyl-pentylamino]propanoic acid
CID 82330494
N-benzyl-N-(4-bromobutyl)octadecan-1-amine
CID 173422104

Frequently Asked Questions

What is the IUPAC name of 3-[(dihexadecylamino)methyl]-N'-(2,2,2-trifluoroethyl)benzenecarboximidamide?
The IUPAC name of 3-[(dihexadecylamino)methyl]-N'-(2,2,2-trifluoroethyl)benzenecarboximidamide (CID 12565128) is 3-[(dihexadecylamino)methyl]-N'-(2,2,2-trifluoroethyl)benzenecarboximidamide.
What is the SMILES notation for 3-[(dihexadecylamino)methyl]-N'-(2,2,2-trifluoroethyl)benzenecarboximidamide?
The canonical SMILES for 3-[(dihexadecylamino)methyl]-N'-(2,2,2-trifluoroethyl)benzenecarboximidamide is CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)Cc1cccc(/C(N)=N/CC(F)(F)F)c1.
What is the InChIKey of 3-[(dihexadecylamino)methyl]-N'-(2,2,2-trifluoroethyl)benzenecarboximidamide?
The InChIKey is UBAUYPTZWMVFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H76F3N3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-48(35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-39-32-31-33-40(36-39)41(46)47-38-42(43,44)45/h31-33,36H,3-30,34-35,37-38H2,1-2H3,(H2,46,47).
What are the key properties of 3-[(dihexadecylamino)methyl]-N'-(2,2,2-trifluoroethyl)benzenecarboximidamide?
3-[(dihexadecylamino)methyl]-N'-(2,2,2-trifluoroethyl)benzenecarboximidamide has a molecular weight of 680.09 g/mol, XLogP of 13.72, 34 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dihexadecylamino)methyl]-N'-(2,2,2-trifluoroethyl)benzenecarboximidamide is sourced from PubChem (CID 12565128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).