4-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]butan-1-ol

C13H18F3NO — CID 110931579

IUPAC4-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]butan-1-ol
SMILESCN(CCCCO)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C13H18F3NO/c1-17(8-4-5-9-18)10-11-6-2-3-7-12(11)13(14,15)16/h2-3,6-7,18H,4-5,8-10H2,1H3
InChIKeyFKEZSHVTUUHZPN-UHFFFAOYSA-N
MW261.29 g/mol
LogP2.91
Rot. Bonds6

About 4-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]butan-1-ol

4-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]butan-1-ol (PubChem CID 110931579) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is 4-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]butan-1-ol.

Molecular Properties

Compound Name4-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]butan-1-ol
PubChem CID110931579
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC Name4-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]butan-1-ol
SMILESCN(CCCCO)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C13H18F3NO/c1-17(8-4-5-9-18)10-11-6-2-3-7-12(11)13(14,15)16/h2-3,6-7,18H,4-5,8-10H2,1H3
InChIKeyFKEZSHVTUUHZPN-UHFFFAOYSA-N
XLogP2.91
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]butan-1-ol?
The IUPAC name of 4-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]butan-1-ol (CID 110931579) is 4-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]butan-1-ol.
What is the SMILES notation for 4-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]butan-1-ol?
The canonical SMILES for 4-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]butan-1-ol is CN(CCCCO)Cc1ccccc1C(F)(F)F.
What is the InChIKey of 4-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]butan-1-ol?
The InChIKey is FKEZSHVTUUHZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO/c1-17(8-4-5-9-18)10-11-6-2-3-7-12(11)13(14,15)16/h2-3,6-7,18H,4-5,8-10H2,1H3.
What are the key properties of 4-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]butan-1-ol?
4-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]butan-1-ol has a molecular weight of 261.29 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]butan-1-ol is sourced from PubChem (CID 110931579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).