methyl 2-amino-6-[2,6-bis(trifluoromethyl)phenyl]-4-methylhexanoate

C16H19F6NO2 — CID 174498077

IUPACmethyl 2-amino-6-[2,6-bis(trifluoromethyl)phenyl]-4-methylhexanoate
SMILESCOC(=O)C(N)CC(C)CCc1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C16H19F6NO2/c1-9(8-13(23)14(24)25-2)6-7-10-11(15(17,18)19)4-3-5-12(10)16(20,21)22/h3-5,9,13H,6-8,23H2,1-2H3
InChIKeyRWVCIUMUPIQVBG-UHFFFAOYSA-N
MW371.32 g/mol
LogP4.18
Rot. Bonds6

About methyl 2-amino-6-[2,6-bis(trifluoromethyl)phenyl]-4-methylhexanoate

methyl 2-amino-6-[2,6-bis(trifluoromethyl)phenyl]-4-methylhexanoate (PubChem CID 174498077) has the molecular formula C16H19F6NO2 and a molecular weight of 371.32 g/mol. Its IUPAC name is methyl 2-amino-6-[2,6-bis(trifluoromethyl)phenyl]-4-methylhexanoate.

Molecular Properties

Compound Namemethyl 2-amino-6-[2,6-bis(trifluoromethyl)phenyl]-4-methylhexanoate
PubChem CID174498077
Molecular FormulaC16H19F6NO2
Molecular Weight371.32 g/mol
Exact Mass371.13
IUPAC Namemethyl 2-amino-6-[2,6-bis(trifluoromethyl)phenyl]-4-methylhexanoate
SMILESCOC(=O)C(N)CC(C)CCc1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C16H19F6NO2/c1-9(8-13(23)14(24)25-2)6-7-10-11(15(17,18)19)4-3-5-12(10)16(20,21)22/h3-5,9,13H,6-8,23H2,1-2H3
InChIKeyRWVCIUMUPIQVBG-UHFFFAOYSA-N
XLogP4.18
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-amino-4-methyl-6-[2-(trifluoromethoxy)phenyl]hexanoate
CID 174497804
methyl 2-amino-4-methyl-6-(2,3,6-triethoxyphenyl)hexanoate
CID 174497696
2-amino-2,4-dimethyl-6-[2-(trifluoromethyl)phenyl]hexanoic acid
CID 151744228
2-(2-aminopropyl)-3-(trifluoromethyl)phenol
CID 117311833
methyl 2-amino-6-[2,4-bis(trifluoromethyl)phenyl]-4-ethylhexanoate
CID 174497937
methyl 2-[2,6-bis(trifluoromethyl)phenyl]-2-bromoacetate
CID 87889981
methyl 2-amino-3-[4-[2-(trifluoromethyl)phenyl]phenyl]propanoate
CID 170883863
methyl 2-methyl-3-[[2-(trifluoromethyl)phenyl]methylamino]propanoate
CID 62881824
methyl 2-amino-5-methyl-6-[4-(trifluoromethyl)phenyl]hexanoate
CID 174512917
methyl (2R)-2-amino-5,5,5-trifluoro-4-methylpentanoate;hydrochloride
CID 170911098
methyl (2S)-2-amino-5,5,5-trifluoro-4-(trifluoromethyl)pentanoate;hydrochloride
CID 44717556
methyl 3-[2-(difluoromethoxy)-6-(trifluoromethyl)phenyl]propanoate
CID 134634458

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-[2,6-bis(trifluoromethyl)phenyl]-4-methylhexanoate?
The IUPAC name of methyl 2-amino-6-[2,6-bis(trifluoromethyl)phenyl]-4-methylhexanoate (CID 174498077) is methyl 2-amino-6-[2,6-bis(trifluoromethyl)phenyl]-4-methylhexanoate.
What is the SMILES notation for methyl 2-amino-6-[2,6-bis(trifluoromethyl)phenyl]-4-methylhexanoate?
The canonical SMILES for methyl 2-amino-6-[2,6-bis(trifluoromethyl)phenyl]-4-methylhexanoate is COC(=O)C(N)CC(C)CCc1c(C(F)(F)F)cccc1C(F)(F)F.
What is the InChIKey of methyl 2-amino-6-[2,6-bis(trifluoromethyl)phenyl]-4-methylhexanoate?
The InChIKey is RWVCIUMUPIQVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F6NO2/c1-9(8-13(23)14(24)25-2)6-7-10-11(15(17,18)19)4-3-5-12(10)16(20,21)22/h3-5,9,13H,6-8,23H2,1-2H3.
What are the key properties of methyl 2-amino-6-[2,6-bis(trifluoromethyl)phenyl]-4-methylhexanoate?
methyl 2-amino-6-[2,6-bis(trifluoromethyl)phenyl]-4-methylhexanoate has a molecular weight of 371.32 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-[2,6-bis(trifluoromethyl)phenyl]-4-methylhexanoate is sourced from PubChem (CID 174498077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).