methyl 4,4-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylamino]pentanoate

C16H22F3NO2 — CID 134162244

IUPACmethyl 4,4-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylamino]pentanoate
SMILESCOC(=O)CC(NCc1cccc(C(F)(F)F)c1)C(C)(C)C
InChIInChI=1S/C16H22F3NO2/c1-15(2,3)13(9-14(21)22-4)20-10-11-6-5-7-12(8-11)16(17,18)19/h5-8,13,20H,9-10H2,1-4H3
InChIKeyKSZVTAGXBGHASU-UHFFFAOYSA-N
MW317.35 g/mol
LogP3.77
Rot. Bonds5

About methyl 4,4-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylamino]pentanoate

methyl 4,4-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylamino]pentanoate (PubChem CID 134162244) has the molecular formula C16H22F3NO2 and a molecular weight of 317.35 g/mol. Its IUPAC name is methyl 4,4-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylamino]pentanoate.

Molecular Properties

Compound Namemethyl 4,4-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylamino]pentanoate
PubChem CID134162244
Molecular FormulaC16H22F3NO2
Molecular Weight317.35 g/mol
Exact Mass317.16
IUPAC Namemethyl 4,4-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylamino]pentanoate
SMILESCOC(=O)CC(NCc1cccc(C(F)(F)F)c1)C(C)(C)C
InChIInChI=1S/C16H22F3NO2/c1-15(2,3)13(9-14(21)22-4)20-10-11-6-5-7-12(8-11)16(17,18)19/h5-8,13,20H,9-10H2,1-4H3
InChIKeyKSZVTAGXBGHASU-UHFFFAOYSA-N
XLogP3.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3R)-3-methyl-4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate
CID 68614015
methyl 2-[[3-(trifluoromethyl)phenyl]methylamino]propanoate
CID 60691144
methyl 2-[3-(trifluoromethyl)phenyl]acetate;molecular nitrogen
CID 175534080
3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 43177982
methyl 4-oxo-5-[3-(trifluoromethyl)phenyl]pentanoate
CID 63900904
methyl (3R)-3-amino-3-[3-(trifluoromethyl)phenyl]propanoate
CID 29059445
(2S)-2-amino-3,3-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide;hydrochloride
CID 119679736
1-iodo-3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 114009985
2-hydroxy-2-methyl-3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 104643670
ethyl (3R)-3-(2-chlorophenyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]propanoate
CID 7298836
N-(2-methylpropyl)-2-[[3-(trifluoromethyl)phenyl]methylamino]propanamide
CID 43087745
2-amino-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 61265568

Frequently Asked Questions

What is the IUPAC name of methyl 4,4-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylamino]pentanoate?
The IUPAC name of methyl 4,4-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylamino]pentanoate (CID 134162244) is methyl 4,4-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylamino]pentanoate.
What is the SMILES notation for methyl 4,4-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylamino]pentanoate?
The canonical SMILES for methyl 4,4-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylamino]pentanoate is COC(=O)CC(NCc1cccc(C(F)(F)F)c1)C(C)(C)C.
What is the InChIKey of methyl 4,4-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylamino]pentanoate?
The InChIKey is KSZVTAGXBGHASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO2/c1-15(2,3)13(9-14(21)22-4)20-10-11-6-5-7-12(8-11)16(17,18)19/h5-8,13,20H,9-10H2,1-4H3.
What are the key properties of methyl 4,4-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylamino]pentanoate?
methyl 4,4-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylamino]pentanoate has a molecular weight of 317.35 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylamino]pentanoate is sourced from PubChem (CID 134162244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).