2-[[4-(hydroxymethyl)phenyl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid

C12H14F3NO3 — CID 113365882

IUPAC2-[[4-(hydroxymethyl)phenyl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(Cc1ccc(CO)cc1)CC(F)(F)F
InChIInChI=1S/C12H14F3NO3/c13-12(14,15)8-16(6-11(18)19)5-9-1-3-10(7-17)4-2-9/h1-4,17H,5-8H2,(H,18,19)
InChIKeyWGMVSQRRUWDPGP-UHFFFAOYSA-N
MW277.24 g/mol
LogP1.63
Rot. Bonds6

About 2-[[4-(hydroxymethyl)phenyl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[[4-(hydroxymethyl)phenyl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 113365882) has the molecular formula C12H14F3NO3 and a molecular weight of 277.24 g/mol. Its IUPAC name is 2-[[4-(hydroxymethyl)phenyl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[4-(hydroxymethyl)phenyl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID113365882
Molecular FormulaC12H14F3NO3
Molecular Weight277.24 g/mol
Exact Mass277.09
IUPAC Name2-[[4-(hydroxymethyl)phenyl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(Cc1ccc(CO)cc1)CC(F)(F)F
InChIInChI=1S/C12H14F3NO3/c13-12(14,15)8-16(6-11(18)19)5-9-1-3-10(7-17)4-2-9/h1-4,17H,5-8H2,(H,18,19)
InChIKeyWGMVSQRRUWDPGP-UHFFFAOYSA-N
XLogP1.63
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-hydroxyphenyl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266500
2-[furan-3-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266796
2-[(3-cyano-4-fluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 107882941
4-[[bis(carboxymethyl)amino]methyl]benzoic acid
CID 129396565
2-[2-[bis(carboxymethyl)amino]ethyl-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl]amino]acetic acid
CID 163523536
2-[carboxymethyl-[(4-hydroxyphenyl)methyl]amino]acetic acid
CID 23422378
2-[(3-propan-2-yloxyphenyl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79264180
2-[benzyl(2,2-dimethylpropyl)amino]acetic acid
CID 119135307
2-[(3-propoxyphenyl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79263713
2-[[2,2-bis[[bis(carboxymethyl)amino]methyl]-3-(dibenzylamino)propyl]-(carboxymethyl)amino]acetic acid
CID 11445219
2-[(4-carbamoylphenyl)methyl-(carboxymethyl)amino]acetic acid
CID 63645116
2-[prop-2-enyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 79277413

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(hydroxymethyl)phenyl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[[4-(hydroxymethyl)phenyl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 113365882) is 2-[[4-(hydroxymethyl)phenyl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[[4-(hydroxymethyl)phenyl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[[4-(hydroxymethyl)phenyl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(Cc1ccc(CO)cc1)CC(F)(F)F.
What is the InChIKey of 2-[[4-(hydroxymethyl)phenyl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is WGMVSQRRUWDPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3/c13-12(14,15)8-16(6-11(18)19)5-9-1-3-10(7-17)4-2-9/h1-4,17H,5-8H2,(H,18,19).
What are the key properties of 2-[[4-(hydroxymethyl)phenyl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[[4-(hydroxymethyl)phenyl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 277.24 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(hydroxymethyl)phenyl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 113365882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).