2-[[4-(trifluoromethyl)phenyl]methylamino]propane-1,3-diol

C11H14F3NO2 — CID 65315346

IUPAC2-[[4-(trifluoromethyl)phenyl]methylamino]propane-1,3-diol
SMILESOCC(CO)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H14F3NO2/c12-11(13,14)9-3-1-8(2-4-9)5-15-10(6-16)7-17/h1-4,10,15-17H,5-7H2
InChIKeyNMXNYVHTMXTNSL-UHFFFAOYSA-N
MW249.23 g/mol
LogP1.15
Rot. Bonds5

About 2-[[4-(trifluoromethyl)phenyl]methylamino]propane-1,3-diol

2-[[4-(trifluoromethyl)phenyl]methylamino]propane-1,3-diol (PubChem CID 65315346) has the molecular formula C11H14F3NO2 and a molecular weight of 249.23 g/mol. Its IUPAC name is 2-[[4-(trifluoromethyl)phenyl]methylamino]propane-1,3-diol.

Molecular Properties

Compound Name2-[[4-(trifluoromethyl)phenyl]methylamino]propane-1,3-diol
PubChem CID65315346
Molecular FormulaC11H14F3NO2
Molecular Weight249.23 g/mol
Exact Mass249.10
IUPAC Name2-[[4-(trifluoromethyl)phenyl]methylamino]propane-1,3-diol
SMILESOCC(CO)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H14F3NO2/c12-11(13,14)9-3-1-8(2-4-9)5-15-10(6-16)7-17/h1-4,10,15-17H,5-7H2
InChIKeyNMXNYVHTMXTNSL-UHFFFAOYSA-N
XLogP1.15
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-(trifluoromethyl)phenyl]methylamino]propan-1-ol
CID 43499702
1-[4-(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
CID 594666
3-cyclopropyl-3-[[4-(trifluoromethyl)phenyl]methylamino]propan-1-ol
CID 111457473
2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pentan-3-amine
CID 61468668
4,4,4-trifluoro-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 103776427
2,3-dihydroxy-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 143478506
3-[2-(benzylamino)-3-hydroxypropyl]-5-(trifluoromethyl)phenol
CID 21398992
(2R)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]butanoic acid
CID 93056728
1-bromo-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 114009971
4-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 83188266
2-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]propane-1,3-diol
CID 79810535
2-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 115572429

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(trifluoromethyl)phenyl]methylamino]propane-1,3-diol?
The IUPAC name of 2-[[4-(trifluoromethyl)phenyl]methylamino]propane-1,3-diol (CID 65315346) is 2-[[4-(trifluoromethyl)phenyl]methylamino]propane-1,3-diol.
What is the SMILES notation for 2-[[4-(trifluoromethyl)phenyl]methylamino]propane-1,3-diol?
The canonical SMILES for 2-[[4-(trifluoromethyl)phenyl]methylamino]propane-1,3-diol is OCC(CO)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[[4-(trifluoromethyl)phenyl]methylamino]propane-1,3-diol?
The InChIKey is NMXNYVHTMXTNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO2/c12-11(13,14)9-3-1-8(2-4-9)5-15-10(6-16)7-17/h1-4,10,15-17H,5-7H2.
What are the key properties of 2-[[4-(trifluoromethyl)phenyl]methylamino]propane-1,3-diol?
2-[[4-(trifluoromethyl)phenyl]methylamino]propane-1,3-diol has a molecular weight of 249.23 g/mol, XLogP of 1.15, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(trifluoromethyl)phenyl]methylamino]propane-1,3-diol is sourced from PubChem (CID 65315346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).