N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]butan-1-amine

C12H15F4N — CID 83306725

IUPACN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]butan-1-amine
SMILESCCCCNCc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H15F4N/c1-2-3-4-17-8-9-5-10(12(14,15)16)7-11(13)6-9/h5-7,17H,2-4,8H2,1H3
InChIKeyPDOKQOVHWGSWGU-UHFFFAOYSA-N
MW249.25 g/mol
LogP3.73
Rot. Bonds5

About N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]butan-1-amine

N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]butan-1-amine (PubChem CID 83306725) has the molecular formula C12H15F4N and a molecular weight of 249.25 g/mol. Its IUPAC name is N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]butan-1-amine
PubChem CID83306725
Molecular FormulaC12H15F4N
Molecular Weight249.25 g/mol
Exact Mass249.11
IUPAC NameN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]butan-1-amine
SMILESCCCCNCc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H15F4N/c1-2-3-4-17-8-9-5-10(12(14,15)16)7-11(13)6-9/h5-7,17H,2-4,8H2,1H3
InChIKeyPDOKQOVHWGSWGU-UHFFFAOYSA-N
XLogP3.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]hexan-1-amine
CID 115350279
3-butoxy-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 115748160
2-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]propoxy]ethanol
CID 103992458
3-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-N-methylpropanamide
CID 115282805
N-[[3,5-bis(butylaminomethyl)phenyl]methyl]butan-1-amine
CID 10592779
3-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]propanamide
CID 115350323
N-ethyl-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanamine
CID 79021470
2-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]ethoxy]acetamide
CID 106235900
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-prop-2-ynylsulfanylethanamine
CID 103823533
N-[[4-(trifluoromethyl)phenyl]methyl]nonan-1-amine
CID 60669224
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 115350611
2-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[[4-(2-methylpropyl)phenyl]methyl]ethanamine
CID 58568398

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]butan-1-amine?
The IUPAC name of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]butan-1-amine (CID 83306725) is N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]butan-1-amine.
What is the SMILES notation for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]butan-1-amine?
The canonical SMILES for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]butan-1-amine is CCCCNCc1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]butan-1-amine?
The InChIKey is PDOKQOVHWGSWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F4N/c1-2-3-4-17-8-9-5-10(12(14,15)16)7-11(13)6-9/h5-7,17H,2-4,8H2,1H3.
What are the key properties of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]butan-1-amine?
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]butan-1-amine has a molecular weight of 249.25 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]butan-1-amine is sourced from PubChem (CID 83306725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).