4-[3-methyl-5-(trifluoromethoxy)phenyl]pentan-1-amine

C13H18F3NO — CID 90212710

IUPAC4-[3-methyl-5-(trifluoromethoxy)phenyl]pentan-1-amine
SMILESCc1cc(OC(F)(F)F)cc(C(C)CCCN)c1
InChIInChI=1S/C13H18F3NO/c1-9-6-11(10(2)4-3-5-17)8-12(7-9)18-13(14,15)16/h6-8,10H,3-5,17H2,1-2H3
InChIKeyPDOZCYXULSYLGN-UHFFFAOYSA-N
MW261.29 g/mol
LogP3.74
Rot. Bonds5

About 4-[3-methyl-5-(trifluoromethoxy)phenyl]pentan-1-amine

4-[3-methyl-5-(trifluoromethoxy)phenyl]pentan-1-amine (PubChem CID 90212710) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is 4-[3-methyl-5-(trifluoromethoxy)phenyl]pentan-1-amine.

Molecular Properties

Compound Name4-[3-methyl-5-(trifluoromethoxy)phenyl]pentan-1-amine
PubChem CID90212710
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC Name4-[3-methyl-5-(trifluoromethoxy)phenyl]pentan-1-amine
SMILESCc1cc(OC(F)(F)F)cc(C(C)CCCN)c1
InChIInChI=1S/C13H18F3NO/c1-9-6-11(10(2)4-3-5-17)8-12(7-9)18-13(14,15)16/h6-8,10H,3-5,17H2,1-2H3
InChIKeyPDOZCYXULSYLGN-UHFFFAOYSA-N
XLogP3.74
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-5-(trifluoromethoxy)phenyl]pentan-1-amine?
The IUPAC name of 4-[3-methyl-5-(trifluoromethoxy)phenyl]pentan-1-amine (CID 90212710) is 4-[3-methyl-5-(trifluoromethoxy)phenyl]pentan-1-amine.
What is the SMILES notation for 4-[3-methyl-5-(trifluoromethoxy)phenyl]pentan-1-amine?
The canonical SMILES for 4-[3-methyl-5-(trifluoromethoxy)phenyl]pentan-1-amine is Cc1cc(OC(F)(F)F)cc(C(C)CCCN)c1.
What is the InChIKey of 4-[3-methyl-5-(trifluoromethoxy)phenyl]pentan-1-amine?
The InChIKey is PDOZCYXULSYLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO/c1-9-6-11(10(2)4-3-5-17)8-12(7-9)18-13(14,15)16/h6-8,10H,3-5,17H2,1-2H3.
What are the key properties of 4-[3-methyl-5-(trifluoromethoxy)phenyl]pentan-1-amine?
4-[3-methyl-5-(trifluoromethoxy)phenyl]pentan-1-amine has a molecular weight of 261.29 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-5-(trifluoromethoxy)phenyl]pentan-1-amine is sourced from PubChem (CID 90212710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).