2-methyl-3-[(3,4,5-trifluorophenyl)methylamino]butan-1-ol

C12H16F3NO — CID 111448482

IUPAC2-methyl-3-[(3,4,5-trifluorophenyl)methylamino]butan-1-ol
SMILESCC(CO)C(C)NCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H16F3NO/c1-7(6-17)8(2)16-5-9-3-10(13)12(15)11(14)4-9/h3-4,7-8,16-17H,5-6H2,1-2H3
InChIKeyUQVXFOJWBQMNJA-UHFFFAOYSA-N
MW247.26 g/mol
LogP2.21
Rot. Bonds5

About 2-methyl-3-[(3,4,5-trifluorophenyl)methylamino]butan-1-ol

2-methyl-3-[(3,4,5-trifluorophenyl)methylamino]butan-1-ol (PubChem CID 111448482) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is 2-methyl-3-[(3,4,5-trifluorophenyl)methylamino]butan-1-ol.

Molecular Properties

Compound Name2-methyl-3-[(3,4,5-trifluorophenyl)methylamino]butan-1-ol
PubChem CID111448482
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC Name2-methyl-3-[(3,4,5-trifluorophenyl)methylamino]butan-1-ol
SMILESCC(CO)C(C)NCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H16F3NO/c1-7(6-17)8(2)16-5-9-3-10(13)12(15)11(14)4-9/h3-4,7-8,16-17H,5-6H2,1-2H3
InChIKeyUQVXFOJWBQMNJA-UHFFFAOYSA-N
XLogP2.21
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(3,4,5-trifluorophenyl)methylamino]propan-1-ol
CID 94999639
3-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol
CID 111448490
3-[(3-chloro-4-fluorophenyl)methylamino]-2-methylbutan-1-ol
CID 109482052
3-[(3-fluorophenyl)methylamino]-2-methylbutan-1-ol
CID 111448702
methyl 2-[(3,4,5-trifluorophenyl)methylamino]propanoate
CID 63051404
3-[(2,5-difluorophenyl)methylamino]-2-methylbutan-1-ol
CID 111448600
(2S)-2-[(3,4,5-trifluorophenyl)methylamino]propanamide
CID 94999647
3-[(3,5-dibromo-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol
CID 113240691
(2S)-3-methyl-2-[(3,4,5-trifluorophenyl)methylamino]butanoic acid
CID 120510673
4-methyl-2-[(3,4,5-trifluorophenyl)methylamino]pentanoic acid
CID 55146013
4-fluoro-2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenol
CID 103948850
2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]-4,5-dimethylphenol
CID 111467132

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(3,4,5-trifluorophenyl)methylamino]butan-1-ol?
The IUPAC name of 2-methyl-3-[(3,4,5-trifluorophenyl)methylamino]butan-1-ol (CID 111448482) is 2-methyl-3-[(3,4,5-trifluorophenyl)methylamino]butan-1-ol.
What is the SMILES notation for 2-methyl-3-[(3,4,5-trifluorophenyl)methylamino]butan-1-ol?
The canonical SMILES for 2-methyl-3-[(3,4,5-trifluorophenyl)methylamino]butan-1-ol is CC(CO)C(C)NCc1cc(F)c(F)c(F)c1.
What is the InChIKey of 2-methyl-3-[(3,4,5-trifluorophenyl)methylamino]butan-1-ol?
The InChIKey is UQVXFOJWBQMNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO/c1-7(6-17)8(2)16-5-9-3-10(13)12(15)11(14)4-9/h3-4,7-8,16-17H,5-6H2,1-2H3.
What are the key properties of 2-methyl-3-[(3,4,5-trifluorophenyl)methylamino]butan-1-ol?
2-methyl-3-[(3,4,5-trifluorophenyl)methylamino]butan-1-ol has a molecular weight of 247.26 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(3,4,5-trifluorophenyl)methylamino]butan-1-ol is sourced from PubChem (CID 111448482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).