N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]hex-5-yn-1-amine

C14H15F4N — CID 103851985

IUPACN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]hex-5-yn-1-amine
SMILESC#CCCCCNCc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C14H15F4N/c1-2-3-4-5-8-19-10-11-6-7-13(15)12(9-11)14(16,17)18/h1,6-7,9,19H,3-5,8,10H2
InChIKeyKIJRXCBPLLTRFK-UHFFFAOYSA-N
MW273.27 g/mol
LogP3.74
Rot. Bonds6

About N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]hex-5-yn-1-amine

N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]hex-5-yn-1-amine (PubChem CID 103851985) has the molecular formula C14H15F4N and a molecular weight of 273.27 g/mol. Its IUPAC name is N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]hex-5-yn-1-amine.

Molecular Properties

Compound NameN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]hex-5-yn-1-amine
PubChem CID103851985
Molecular FormulaC14H15F4N
Molecular Weight273.27 g/mol
Exact Mass273.11
IUPAC NameN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]hex-5-yn-1-amine
SMILESC#CCCCCNCc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C14H15F4N/c1-2-3-4-5-8-19-10-11-6-7-13(15)12(9-11)14(16,17)18/h1,6-7,9,19H,3-5,8,10H2
InChIKeyKIJRXCBPLLTRFK-UHFFFAOYSA-N
XLogP3.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 53.74
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]pent-4-yn-1-amine
CID 113338465
N-[(3,4-difluorophenyl)methyl]hex-5-yn-1-amine
CID 115694198
2-fluoro-5-[(hex-5-ynylamino)methyl]benzonitrile
CID 114158527
4-fluoro-N-pent-4-ynyl-3-(trifluoromethyl)aniline
CID 113343829
N-[(3,4-dichlorophenyl)methyl]hex-5-yn-1-amine
CID 115694162
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-[(2,4-difluorophenyl)methyl]hex-5-yn-1-amine
CID 115694209
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
N-[[4-(trifluoromethoxy)phenyl]methyl]pent-4-yn-1-amine
CID 103701703

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]hex-5-yn-1-amine?
The IUPAC name of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]hex-5-yn-1-amine (CID 103851985) is N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]hex-5-yn-1-amine.
What is the SMILES notation for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]hex-5-yn-1-amine?
The canonical SMILES for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]hex-5-yn-1-amine is C#CCCCCNCc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]hex-5-yn-1-amine?
The InChIKey is KIJRXCBPLLTRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F4N/c1-2-3-4-5-8-19-10-11-6-7-13(15)12(9-11)14(16,17)18/h1,6-7,9,19H,3-5,8,10H2.
What are the key properties of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]hex-5-yn-1-amine?
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]hex-5-yn-1-amine has a molecular weight of 273.27 g/mol, XLogP of 3.74, 6 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]hex-5-yn-1-amine is sourced from PubChem (CID 103851985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).