2-[bis[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]acetic acid

C20H13F12NO2 — CID 89145048

IUPAC2-[bis[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]acetic acid
SMILESO=C(O)CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H13F12NO2/c21-17(22,23)12-1-10(2-13(5-12)18(24,25)26)7-33(9-16(34)35)8-11-3-14(19(27,28)29)6-15(4-11)20(30,31)32/h1-6H,7-9H2,(H,34,35)
InChIKeyBWXWNHNSOSSERN-UHFFFAOYSA-N
MW527.31 g/mol
LogP6.85
Rot. Bonds6

About 2-[bis[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]acetic acid

2-[bis[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]acetic acid (PubChem CID 89145048) has the molecular formula C20H13F12NO2 and a molecular weight of 527.31 g/mol. Its IUPAC name is 2-[bis[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[bis[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]acetic acid
PubChem CID89145048
Molecular FormulaC20H13F12NO2
Molecular Weight527.31 g/mol
Exact Mass527.08
IUPAC Name2-[bis[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]acetic acid
SMILESO=C(O)CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H13F12NO2/c21-17(22,23)12-1-10(2-13(5-12)18(24,25)26)7-33(9-16(34)35)8-11-3-14(19(27,28)29)6-15(4-11)20(30,31)32/h1-6H,7-9H2,(H,34,35)
InChIKeyBWXWNHNSOSSERN-UHFFFAOYSA-N
XLogP6.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.31
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-Benzylaminodiacetic acid
CID 77606
2-(Dibenzylamino)acetic acid
CID 174082
2-{Benzyl[3-(trifluoromethyl)benzyl]amino}ethanol
CID 782916
2-((r)-2-Methyl-4-((r)-phenyl(3-(trifluoromethyl)phenyl)methyl)piperazin-1-yl)acetic acid
CID 25063368
Oxamic Acid/Ester, 32
CID 16112032
N-benzyl-N-methylglycine
CID 301761
N,N-Dibenzylglycine
CID 174081
2-(N-benzyl-2,2,2-trifluoroacetamido)acetic acid
CID 1797327
N',N'-dibenzylbutane-1,4-diamine;2,2,2-trifluoroacetic acid
CID 49796800
Dibenzylamine 2,2,2-trifluoroacetate
CID 10903004
1-[13,18-Bis(2,2,2-trifluoroacetyl)-5,13,18-triazatetracyclo[7.7.3.13,15.17,11]henicosa-1(16),2,7,9,11(21),15(20)-hexaen-5-yl]-2,2,2-trifluoroethanone
CID 101438590
(2S)-2-(dibenzylamino)propanoic acid
CID 11818061

Frequently Asked Questions

What is the IUPAC name of 2-[bis[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[bis[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]acetic acid (CID 89145048) is 2-[bis[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[bis[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[bis[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]acetic acid is O=C(O)CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[bis[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The InChIKey is BWXWNHNSOSSERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F12NO2/c21-17(22,23)12-1-10(2-13(5-12)18(24,25)26)7-33(9-16(34)35)8-11-3-14(19(27,28)29)6-15(4-11)20(30,31)32/h1-6H,7-9H2,(H,34,35).
What are the key properties of 2-[bis[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]acetic acid?
2-[bis[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]acetic acid has a molecular weight of 527.31 g/mol, XLogP of 6.85, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 89145048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).