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

C17H21F6NO2 — CID 174497937

IUPACmethyl 2-amino-6-[2,4-bis(trifluoromethyl)phenyl]-4-ethylhexanoate
SMILESCCC(CCc1ccc(C(F)(F)F)cc1C(F)(F)F)CC(N)C(=O)OC
InChIInChI=1S/C17H21F6NO2/c1-3-10(8-14(24)15(25)26-2)4-5-11-6-7-12(16(18,19)20)9-13(11)17(21,22)23/h6-7,9-10,14H,3-5,8,24H2,1-2H3
InChIKeyWBRDJQJBWQRCCC-UHFFFAOYSA-N
MW385.35 g/mol
LogP4.57
Rot. Bonds7

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

methyl 2-amino-6-[2,4-bis(trifluoromethyl)phenyl]-4-ethylhexanoate (PubChem CID 174497937) has the molecular formula C17H21F6NO2 and a molecular weight of 385.35 g/mol. Its IUPAC name is methyl 2-amino-6-[2,4-bis(trifluoromethyl)phenyl]-4-ethylhexanoate.

Molecular Properties

Compound Namemethyl 2-amino-6-[2,4-bis(trifluoromethyl)phenyl]-4-ethylhexanoate
PubChem CID174497937
Molecular FormulaC17H21F6NO2
Molecular Weight385.35 g/mol
Exact Mass385.15
IUPAC Namemethyl 2-amino-6-[2,4-bis(trifluoromethyl)phenyl]-4-ethylhexanoate
SMILESCCC(CCc1ccc(C(F)(F)F)cc1C(F)(F)F)CC(N)C(=O)OC
InChIInChI=1S/C17H21F6NO2/c1-3-10(8-14(24)15(25)26-2)4-5-11-6-7-12(16(18,19)20)9-13(11)17(21,22)23/h6-7,9-10,14H,3-5,8,24H2,1-2H3
InChIKeyWBRDJQJBWQRCCC-UHFFFAOYSA-N
XLogP4.57
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-amino-6-[2,6-bis(trifluoromethyl)phenyl]-4-methylhexanoate
CID 174498077
methyl 2-amino-3-[6-(trifluoromethyl)-1H-indol-3-yl]propanoate
CID 166609475
methyl (3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate
CID 171249314
2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
CID 83921421
methyl (2R)-2-amino-3-[2-nitro-5-(trifluoromethyl)phenyl]propanoate
CID 171238261
ethyl (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate
CID 171228454
methyl (3R)-3-amino-3-[2-fluoro-5-(trifluoromethyl)phenyl]propanoate
CID 171249573
ethyl (3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171208871
methyl 2-amino-5-methyl-6-[4-(trifluoromethyl)phenyl]hexanoate
CID 174512917
1-(ethoxymethyl)-2,4-bis(trifluoromethyl)benzene
CID 90702752
2-(aminomethyl)-4-ethyl-6-[3-(trifluoromethyl)phenyl]hexanoic acid
CID 69267994
(1R)-1-[2,4-bis(trifluoromethyl)phenyl]-2-methylbutan-1-amine
CID 171210265

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-[2,4-bis(trifluoromethyl)phenyl]-4-ethylhexanoate?
The IUPAC name of methyl 2-amino-6-[2,4-bis(trifluoromethyl)phenyl]-4-ethylhexanoate (CID 174497937) is methyl 2-amino-6-[2,4-bis(trifluoromethyl)phenyl]-4-ethylhexanoate.
What is the SMILES notation for methyl 2-amino-6-[2,4-bis(trifluoromethyl)phenyl]-4-ethylhexanoate?
The canonical SMILES for methyl 2-amino-6-[2,4-bis(trifluoromethyl)phenyl]-4-ethylhexanoate is CCC(CCc1ccc(C(F)(F)F)cc1C(F)(F)F)CC(N)C(=O)OC.
What is the InChIKey of methyl 2-amino-6-[2,4-bis(trifluoromethyl)phenyl]-4-ethylhexanoate?
The InChIKey is WBRDJQJBWQRCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F6NO2/c1-3-10(8-14(24)15(25)26-2)4-5-11-6-7-12(16(18,19)20)9-13(11)17(21,22)23/h6-7,9-10,14H,3-5,8,24H2,1-2H3.
What are the key properties of methyl 2-amino-6-[2,4-bis(trifluoromethyl)phenyl]-4-ethylhexanoate?
methyl 2-amino-6-[2,4-bis(trifluoromethyl)phenyl]-4-ethylhexanoate has a molecular weight of 385.35 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-[2,4-bis(trifluoromethyl)phenyl]-4-ethylhexanoate is sourced from PubChem (CID 174497937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).