3-[2-(benzylamino)-3-hydroxypropyl]-5-(trifluoromethyl)phenol

C17H18F3NO2 — CID 21398992

IUPAC3-[2-(benzylamino)-3-hydroxypropyl]-5-(trifluoromethyl)phenol
SMILESOCC(Cc1cc(O)cc(C(F)(F)F)c1)NCc1ccccc1
InChIInChI=1S/C17H18F3NO2/c18-17(19,20)14-6-13(8-16(23)9-14)7-15(11-22)21-10-12-4-2-1-3-5-12/h1-6,8-9,15,21-23H,7,10-11H2
InChIKeyKFZOTMCGLULMPI-UHFFFAOYSA-N
MW325.33 g/mol
LogP3.10
Rot. Bonds6

About 3-[2-(benzylamino)-3-hydroxypropyl]-5-(trifluoromethyl)phenol

3-[2-(benzylamino)-3-hydroxypropyl]-5-(trifluoromethyl)phenol (PubChem CID 21398992) has the molecular formula C17H18F3NO2 and a molecular weight of 325.33 g/mol. Its IUPAC name is 3-[2-(benzylamino)-3-hydroxypropyl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name3-[2-(benzylamino)-3-hydroxypropyl]-5-(trifluoromethyl)phenol
PubChem CID21398992
Molecular FormulaC17H18F3NO2
Molecular Weight325.33 g/mol
Exact Mass325.13
IUPAC Name3-[2-(benzylamino)-3-hydroxypropyl]-5-(trifluoromethyl)phenol
SMILESOCC(Cc1cc(O)cc(C(F)(F)F)c1)NCc1ccccc1
InChIInChI=1S/C17H18F3NO2/c18-17(19,20)14-6-13(8-16(23)9-14)7-15(11-22)21-10-12-4-2-1-3-5-12/h1-6,8-9,15,21-23H,7,10-11H2
InChIKeyKFZOTMCGLULMPI-UHFFFAOYSA-N
XLogP3.10
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-5-[[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]phenol
CID 104922782
4-[[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]phenol
CID 102809787
2-[[4-(trifluoromethyl)phenyl]methylamino]propane-1,3-diol
CID 65315346
(2R)-2-[[3-(difluoromethyl)phenyl]methylamino]-3-phenylpropan-1-ol
CID 107860721
4-[[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzene-1,2,3-triol
CID 107860798
2-(benzylamino)-3-(3,4-dimethoxyphenyl)propan-1-ol
CID 59712221
(2S)-2-(benzylamino)-4-methylpentan-1-ol
CID 11298719
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-phenylmethanamine
CID 42776865
(2R)-2-[(4-ethenylphenyl)methylamino]-3-phenylpropan-1-ol
CID 101210967
(2R)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropan-1-ol
CID 104922945
4-[[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzonitrile
CID 102610093
2-(benzylamino)-3-[4-(dimethylamino)phenyl]propan-1-ol
CID 66523313

Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzylamino)-3-hydroxypropyl]-5-(trifluoromethyl)phenol?
The IUPAC name of 3-[2-(benzylamino)-3-hydroxypropyl]-5-(trifluoromethyl)phenol (CID 21398992) is 3-[2-(benzylamino)-3-hydroxypropyl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 3-[2-(benzylamino)-3-hydroxypropyl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 3-[2-(benzylamino)-3-hydroxypropyl]-5-(trifluoromethyl)phenol is OCC(Cc1cc(O)cc(C(F)(F)F)c1)NCc1ccccc1.
What is the InChIKey of 3-[2-(benzylamino)-3-hydroxypropyl]-5-(trifluoromethyl)phenol?
The InChIKey is KFZOTMCGLULMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO2/c18-17(19,20)14-6-13(8-16(23)9-14)7-15(11-22)21-10-12-4-2-1-3-5-12/h1-6,8-9,15,21-23H,7,10-11H2.
What are the key properties of 3-[2-(benzylamino)-3-hydroxypropyl]-5-(trifluoromethyl)phenol?
3-[2-(benzylamino)-3-hydroxypropyl]-5-(trifluoromethyl)phenol has a molecular weight of 325.33 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzylamino)-3-hydroxypropyl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 21398992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).