ethyl 5,5-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methylamino]hexanoate

C18H26F3NO3 — CID 134162209

IUPACethyl 5,5-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methylamino]hexanoate
SMILESCCOC(=O)CC(CC(C)(C)C)NCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H26F3NO3/c1-5-24-16(23)10-14(11-17(2,3)4)22-12-13-6-8-15(9-7-13)25-18(19,20)21/h6-9,14,22H,5,10-12H2,1-4H3
InChIKeyJNOWIYNUMOFARO-UHFFFAOYSA-N
MW361.40 g/mol
LogP4.43
Rot. Bonds8

About ethyl 5,5-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methylamino]hexanoate

ethyl 5,5-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methylamino]hexanoate (PubChem CID 134162209) has the molecular formula C18H26F3NO3 and a molecular weight of 361.40 g/mol. Its IUPAC name is ethyl 5,5-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methylamino]hexanoate.

Molecular Properties

Compound Nameethyl 5,5-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methylamino]hexanoate
PubChem CID134162209
Molecular FormulaC18H26F3NO3
Molecular Weight361.40 g/mol
Exact Mass361.19
IUPAC Nameethyl 5,5-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methylamino]hexanoate
SMILESCCOC(=O)CC(CC(C)(C)C)NCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H26F3NO3/c1-5-24-16(23)10-14(11-17(2,3)4)22-12-13-6-8-15(9-7-13)25-18(19,20)21/h6-9,14,22H,5,10-12H2,1-4H3
InChIKeyJNOWIYNUMOFARO-UHFFFAOYSA-N
XLogP4.43
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-(trifluoromethoxy)phenyl]methylamino]pentanoic acid
CID 134162198
ethyl 3-hydroxy-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 62393974
(2S)-2-[[4-(trifluoromethoxy)phenyl]methylamino]propanoic acid
CID 83194888
ethyl 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]acetate
CID 170432744
ethyl (3S)-3-amino-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
CID 154815468
2-methyl-3-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid
CID 134162201
N-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]methylamino]propanamide
CID 115576057
(2S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid
CID 120510495
2-amino-N-[[4-(trifluoromethoxy)phenyl]methyl]pentanamide
CID 61258868
3-amino-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide
CID 61258869
(2S)-2-amino-3,3-dimethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide
CID 61260128
ethyl (2S)-2-amino-2-[4-(trifluoromethoxy)phenyl]acetate
CID 93320084

Frequently Asked Questions

What is the IUPAC name of ethyl 5,5-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methylamino]hexanoate?
The IUPAC name of ethyl 5,5-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methylamino]hexanoate (CID 134162209) is ethyl 5,5-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methylamino]hexanoate.
What is the SMILES notation for ethyl 5,5-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methylamino]hexanoate?
The canonical SMILES for ethyl 5,5-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methylamino]hexanoate is CCOC(=O)CC(CC(C)(C)C)NCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of ethyl 5,5-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methylamino]hexanoate?
The InChIKey is JNOWIYNUMOFARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3NO3/c1-5-24-16(23)10-14(11-17(2,3)4)22-12-13-6-8-15(9-7-13)25-18(19,20)21/h6-9,14,22H,5,10-12H2,1-4H3.
What are the key properties of ethyl 5,5-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methylamino]hexanoate?
ethyl 5,5-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methylamino]hexanoate has a molecular weight of 361.40 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methylamino]hexanoate is sourced from PubChem (CID 134162209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).