N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pent-4-yn-1-amine

C13H13F4N — CID 113338465

IUPACN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pent-4-yn-1-amine
SMILESC#CCCCNCc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H13F4N/c1-2-3-4-7-18-9-10-5-6-12(14)11(8-10)13(15,16)17/h1,5-6,8,18H,3-4,7,9H2
InChIKeyASVNVRUNXMUDMI-UHFFFAOYSA-N
MW259.25 g/mol
LogP3.35
Rot. Bonds5

About N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pent-4-yn-1-amine

N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pent-4-yn-1-amine (PubChem CID 113338465) has the molecular formula C13H13F4N and a molecular weight of 259.25 g/mol. Its IUPAC name is N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pent-4-yn-1-amine.

Molecular Properties

Compound NameN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pent-4-yn-1-amine
PubChem CID113338465
Molecular FormulaC13H13F4N
Molecular Weight259.25 g/mol
Exact Mass259.10
IUPAC NameN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pent-4-yn-1-amine
SMILESC#CCCCNCc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H13F4N/c1-2-3-4-7-18-9-10-5-6-12(14)11(8-10)13(15,16)17/h1,5-6,8,18H,3-4,7,9H2
InChIKeyASVNVRUNXMUDMI-UHFFFAOYSA-N
XLogP3.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]hex-5-yn-1-amine
CID 103851985
N-[(3,4-difluorophenyl)methyl]hex-5-yn-1-amine
CID 115694198
4-fluoro-N-pent-4-ynyl-3-(trifluoromethyl)aniline
CID 113343829
2-fluoro-5-[(hex-5-ynylamino)methyl]benzonitrile
CID 114158527
N-[[4-(trifluoromethoxy)phenyl]methyl]pent-4-yn-1-amine
CID 103701703
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-propan-2-yloxyethanamine
CID 104588155
2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-N-methylethanesulfonamide
CID 102674765
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,2-dimethylbutan-1-amine
CID 103460427
N-[[4-but-3-ynoxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine
CID 63320118
ethane;1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylmethanamine
CID 145483743
1,1,1-trifluoro-3-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]propan-2-ol
CID 103851384
N'-[[4-bromo-3-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine
CID 113410128

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pent-4-yn-1-amine?
The IUPAC name of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pent-4-yn-1-amine (CID 113338465) is N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pent-4-yn-1-amine.
What is the SMILES notation for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pent-4-yn-1-amine?
The canonical SMILES for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pent-4-yn-1-amine is C#CCCCNCc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pent-4-yn-1-amine?
The InChIKey is ASVNVRUNXMUDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4N/c1-2-3-4-7-18-9-10-5-6-12(14)11(8-10)13(15,16)17/h1,5-6,8,18H,3-4,7,9H2.
What are the key properties of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pent-4-yn-1-amine?
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pent-4-yn-1-amine has a molecular weight of 259.25 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pent-4-yn-1-amine is sourced from PubChem (CID 113338465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).