[[3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]methylamino] 2,2-dimethylpropanoate

C21H25F3N2O2 — CID 174616712

IUPAC[[3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]methylamino] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ONCc1cccc(CNCc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C21H25F3N2O2/c1-20(2,3)19(27)28-26-14-17-6-4-5-16(11-17)13-25-12-15-7-9-18(10-8-15)21(22,23)24/h4-11,25-26H,12-14H2,1-3H3
InChIKeyVZQGLPIWVOGHCY-UHFFFAOYSA-N
MW394.44 g/mol
LogP4.59
Rot. Bonds7

About [[3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]methylamino] 2,2-dimethylpropanoate

[[3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]methylamino] 2,2-dimethylpropanoate (PubChem CID 174616712) has the molecular formula C21H25F3N2O2 and a molecular weight of 394.44 g/mol. Its IUPAC name is [[3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]methylamino] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[[3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]methylamino] 2,2-dimethylpropanoate
PubChem CID174616712
Molecular FormulaC21H25F3N2O2
Molecular Weight394.44 g/mol
Exact Mass394.19
IUPAC Name[[3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]methylamino] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ONCc1cccc(CNCc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C21H25F3N2O2/c1-20(2,3)19(27)28-26-14-17-6-4-5-16(11-17)13-25-12-15-7-9-18(10-8-15)21(22,23)24/h4-11,25-26H,12-14H2,1-3H3
InChIKeyVZQGLPIWVOGHCY-UHFFFAOYSA-N
XLogP4.59
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]methylamino] 2,2-dimethylpropanoate with MolForge

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Related Compounds

3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]benzoic acid;hydrochloride
CID 67186153
N-[(3-bromophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
CID 60700066
1-[4-(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
CID 594666
[(4-nitrophenyl)methylamino] 2,2-dimethylpropanoate
CID 174870471
tert-butyl 4-[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]benzoate
CID 67188113
N-methoxy-1-[4-(trifluoromethyl)phenyl]methanamine
CID 23499567
[(4-methoxyphenyl)methylamino] 2,2,2-trifluoroacetate
CID 87974565
2,2-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 61166216
1-[4-(trifluoromethoxy)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine
CID 55464693
N-[(3,5-dimethoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine;oxalic acid
CID 17367770
methyl 2-[3-[[(4-tert-butylphenyl)methylamino]methyl]phenoxy]acetate
CID 54144555
methyl 2-[3-[[(4-tert-butylphenyl)methylamino]methyl]phenyl]propanoate
CID 150702826

Frequently Asked Questions

What is the IUPAC name of [[3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]methylamino] 2,2-dimethylpropanoate?
The IUPAC name of [[3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]methylamino] 2,2-dimethylpropanoate (CID 174616712) is [[3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]methylamino] 2,2-dimethylpropanoate.
What is the SMILES notation for [[3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]methylamino] 2,2-dimethylpropanoate?
The canonical SMILES for [[3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]methylamino] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ONCc1cccc(CNCc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of [[3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]methylamino] 2,2-dimethylpropanoate?
The InChIKey is VZQGLPIWVOGHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O2/c1-20(2,3)19(27)28-26-14-17-6-4-5-16(11-17)13-25-12-15-7-9-18(10-8-15)21(22,23)24/h4-11,25-26H,12-14H2,1-3H3.
What are the key properties of [[3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]methylamino] 2,2-dimethylpropanoate?
[[3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]methylamino] 2,2-dimethylpropanoate has a molecular weight of 394.44 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]methylamino] 2,2-dimethylpropanoate is sourced from PubChem (CID 174616712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).