2-methyl-1-[(2,4,5-trifluorophenyl)methylamino]pentan-2-ol

C13H18F3NO — CID 113263596

IUPAC2-methyl-1-[(2,4,5-trifluorophenyl)methylamino]pentan-2-ol
SMILESCCCC(C)(O)CNCc1cc(F)c(F)cc1F
InChIInChI=1S/C13H18F3NO/c1-3-4-13(2,18)8-17-7-9-5-11(15)12(16)6-10(9)14/h5-6,17-18H,3-4,7-8H2,1-2H3
InChIKeyFRLOKPYSQAKQSM-UHFFFAOYSA-N
MW261.29 g/mol
LogP2.74
Rot. Bonds6

About 2-methyl-1-[(2,4,5-trifluorophenyl)methylamino]pentan-2-ol

2-methyl-1-[(2,4,5-trifluorophenyl)methylamino]pentan-2-ol (PubChem CID 113263596) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is 2-methyl-1-[(2,4,5-trifluorophenyl)methylamino]pentan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[(2,4,5-trifluorophenyl)methylamino]pentan-2-ol
PubChem CID113263596
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC Name2-methyl-1-[(2,4,5-trifluorophenyl)methylamino]pentan-2-ol
SMILESCCCC(C)(O)CNCc1cc(F)c(F)cc1F
InChIInChI=1S/C13H18F3NO/c1-3-4-13(2,18)8-17-7-9-5-11(15)12(16)6-10(9)14/h5-6,17-18H,3-4,7-8H2,1-2H3
InChIKeyFRLOKPYSQAKQSM-UHFFFAOYSA-N
XLogP2.74
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2,6-difluoro-4-[[(2-hydroxy-2-methylpentyl)amino]methyl]phenol
CID 113251429
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-methylpentan-2-ol
CID 103821545
2-[[(2-hydroxy-2-methylpentyl)amino]methyl]phenol
CID 115623477
1-[(4-bromo-3-fluorophenyl)methylamino]-2-methylpentan-2-ol
CID 103773692
1-[(2-cyclopropylphenyl)methylamino]-2-methylpentan-2-ol
CID 113252298
1-[(1-tert-butyltriazol-4-yl)methylamino]-2-methylpentan-2-ol
CID 103527240
1-[(2,5-difluorophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol
CID 113237042
1-[(3-fluoro-4-nitrophenyl)methylamino]-2-methylpentan-2-ol
CID 106293013
1-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-methylpentan-2-ol
CID 115767901
1-[(2-fluoro-4-methoxyphenyl)methylamino]-4-methoxy-2-methylbutan-2-ol
CID 106254304
1-[(4-bromophenyl)methylamino]-2-methylpentan-2-ol
CID 115623479
1-[(2,5-dimethylpyrazol-3-yl)methylamino]-2-methylpentan-2-ol
CID 106293010

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2,4,5-trifluorophenyl)methylamino]pentan-2-ol?
The IUPAC name of 2-methyl-1-[(2,4,5-trifluorophenyl)methylamino]pentan-2-ol (CID 113263596) is 2-methyl-1-[(2,4,5-trifluorophenyl)methylamino]pentan-2-ol.
What is the SMILES notation for 2-methyl-1-[(2,4,5-trifluorophenyl)methylamino]pentan-2-ol?
The canonical SMILES for 2-methyl-1-[(2,4,5-trifluorophenyl)methylamino]pentan-2-ol is CCCC(C)(O)CNCc1cc(F)c(F)cc1F.
What is the InChIKey of 2-methyl-1-[(2,4,5-trifluorophenyl)methylamino]pentan-2-ol?
The InChIKey is FRLOKPYSQAKQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO/c1-3-4-13(2,18)8-17-7-9-5-11(15)12(16)6-10(9)14/h5-6,17-18H,3-4,7-8H2,1-2H3.
What are the key properties of 2-methyl-1-[(2,4,5-trifluorophenyl)methylamino]pentan-2-ol?
2-methyl-1-[(2,4,5-trifluorophenyl)methylamino]pentan-2-ol has a molecular weight of 261.29 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2,4,5-trifluorophenyl)methylamino]pentan-2-ol is sourced from PubChem (CID 113263596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).