3-[[(3,4,5-trifluorophenyl)methylamino]methyl]pentan-3-ol

C13H18F3NO — CID 63101921

IUPAC3-[[(3,4,5-trifluorophenyl)methylamino]methyl]pentan-3-ol
SMILESCCC(O)(CC)CNCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H18F3NO/c1-3-13(18,4-2)8-17-7-9-5-10(14)12(16)11(15)6-9/h5-6,17-18H,3-4,7-8H2,1-2H3
InChIKeyZSTHZTZNYMLLQD-UHFFFAOYSA-N
MW261.29 g/mol
LogP2.74
Rot. Bonds6

About 3-[[(3,4,5-trifluorophenyl)methylamino]methyl]pentan-3-ol

3-[[(3,4,5-trifluorophenyl)methylamino]methyl]pentan-3-ol (PubChem CID 63101921) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is 3-[[(3,4,5-trifluorophenyl)methylamino]methyl]pentan-3-ol.

Molecular Properties

Compound Name3-[[(3,4,5-trifluorophenyl)methylamino]methyl]pentan-3-ol
PubChem CID63101921
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC Name3-[[(3,4,5-trifluorophenyl)methylamino]methyl]pentan-3-ol
SMILESCCC(O)(CC)CNCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H18F3NO/c1-3-13(18,4-2)8-17-7-9-5-10(14)12(16)11(15)6-9/h5-6,17-18H,3-4,7-8H2,1-2H3
InChIKeyZSTHZTZNYMLLQD-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_2', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-2-[[(3,4,5-trifluorophenyl)methylamino]methyl]butanoic acid
CID 122129000
methyl 4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-2-fluorobenzoate
CID 106700107
2,6-difluoro-4-[[(2-hydroxy-2-methylpentyl)amino]methyl]phenol
CID 113251429
3-[[(2-ethyl-2-hydroxybutyl)amino]methyl]phenol
CID 62316398
3-[[(3-chlorophenyl)methylamino]methyl]pentan-3-ol
CID 62059723
ethyl 2-[(3,4,5-trifluorophenyl)methylamino]acetate
CID 63050540
1-(4-ethylcyclohexyl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine
CID 63451508
4-(ethylaminomethyl)-2,6-difluorophenol
CID 79832688
2-methyl-N-[(3,4,5-trifluorophenyl)methyl]propan-2-amine
CID 63051342
2-[(3,4,5-trifluorophenyl)methylamino]acetic acid
CID 63050677
3-[(3,5-dichloro-4-fluoroanilino)methyl]pentan-3-ol
CID 107573798
ethyl 4-[(3,4,5-trifluorophenyl)methylamino]butanoate
CID 64580460

Frequently Asked Questions

What is the IUPAC name of 3-[[(3,4,5-trifluorophenyl)methylamino]methyl]pentan-3-ol?
The IUPAC name of 3-[[(3,4,5-trifluorophenyl)methylamino]methyl]pentan-3-ol (CID 63101921) is 3-[[(3,4,5-trifluorophenyl)methylamino]methyl]pentan-3-ol.
What is the SMILES notation for 3-[[(3,4,5-trifluorophenyl)methylamino]methyl]pentan-3-ol?
The canonical SMILES for 3-[[(3,4,5-trifluorophenyl)methylamino]methyl]pentan-3-ol is CCC(O)(CC)CNCc1cc(F)c(F)c(F)c1.
What is the InChIKey of 3-[[(3,4,5-trifluorophenyl)methylamino]methyl]pentan-3-ol?
The InChIKey is ZSTHZTZNYMLLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO/c1-3-13(18,4-2)8-17-7-9-5-10(14)12(16)11(15)6-9/h5-6,17-18H,3-4,7-8H2,1-2H3.
What are the key properties of 3-[[(3,4,5-trifluorophenyl)methylamino]methyl]pentan-3-ol?
3-[[(3,4,5-trifluorophenyl)methylamino]methyl]pentan-3-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 3-[[(3,4,5-trifluorophenyl)methylamino]methyl]pentan-3-ol is sourced from PubChem (CID 63101921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).