N-[[3-(trifluoromethoxy)phenyl]methyl]butan-1-amine

C12H16F3NO — CID 83304199

IUPACN-[[3-(trifluoromethoxy)phenyl]methyl]butan-1-amine
SMILESCCCCNCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H16F3NO/c1-2-3-7-16-9-10-5-4-6-11(8-10)17-12(13,14)15/h4-6,8,16H,2-3,7,9H2,1H3
InChIKeyQZYLNUJXCXOHOE-UHFFFAOYSA-N
MW247.26 g/mol
LogP3.47
Rot. Bonds6

About N-[[3-(trifluoromethoxy)phenyl]methyl]butan-1-amine

N-[[3-(trifluoromethoxy)phenyl]methyl]butan-1-amine (PubChem CID 83304199) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is N-[[3-(trifluoromethoxy)phenyl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-[[3-(trifluoromethoxy)phenyl]methyl]butan-1-amine
PubChem CID83304199
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC NameN-[[3-(trifluoromethoxy)phenyl]methyl]butan-1-amine
SMILESCCCCNCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H16F3NO/c1-2-3-7-16-9-10-5-4-6-11(8-10)17-12(13,14)15/h4-6,8,16H,2-3,7,9H2,1H3
InChIKeyQZYLNUJXCXOHOE-UHFFFAOYSA-N
XLogP3.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 53.47
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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Related Compounds

5-[[3-(trifluoromethoxy)phenyl]methylamino]pentan-1-ol
CID 107302851
2-ethoxy-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 103643861
5-[[3-(trifluoromethoxy)phenyl]methylamino]pentan-2-ol
CID 107267934
N',N'-dimethyl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethane-1,2-diamine
CID 83325765
1-butyl-3-(trifluoromethoxy)benzene
CID 57030134
[[3-(trifluoromethoxy)phenyl]methylamino]methanethiol
CID 59517995
N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]butan-1-amine
CID 123725264
N-[[3-(trifluoromethoxy)phenyl]methyl]heptan-2-amine
CID 107104430
N-[(3-phenylmethoxyphenyl)methyl]butan-1-amine
CID 4722064
N-[[3-(trifluoromethoxy)phenyl]methyl]but-2-yn-1-amine
CID 103868570
2-[[3-(trifluoromethoxy)phenyl]methylamino]ethanesulfonamide
CID 107104428
2-cyclobutyl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 107104561

Frequently Asked Questions

What is the IUPAC name of N-[[3-(trifluoromethoxy)phenyl]methyl]butan-1-amine?
The IUPAC name of N-[[3-(trifluoromethoxy)phenyl]methyl]butan-1-amine (CID 83304199) is N-[[3-(trifluoromethoxy)phenyl]methyl]butan-1-amine.
What is the SMILES notation for N-[[3-(trifluoromethoxy)phenyl]methyl]butan-1-amine?
The canonical SMILES for N-[[3-(trifluoromethoxy)phenyl]methyl]butan-1-amine is CCCCNCc1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-[[3-(trifluoromethoxy)phenyl]methyl]butan-1-amine?
The InChIKey is QZYLNUJXCXOHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO/c1-2-3-7-16-9-10-5-4-6-11(8-10)17-12(13,14)15/h4-6,8,16H,2-3,7,9H2,1H3.
What are the key properties of N-[[3-(trifluoromethoxy)phenyl]methyl]butan-1-amine?
N-[[3-(trifluoromethoxy)phenyl]methyl]butan-1-amine has a molecular weight of 247.26 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(trifluoromethoxy)phenyl]methyl]butan-1-amine is sourced from PubChem (CID 83304199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).