N-[[4-(trifluoromethoxy)phenyl]methyl]pent-4-yn-1-amine

C13H14F3NO — CID 103701703

IUPACN-[[4-(trifluoromethoxy)phenyl]methyl]pent-4-yn-1-amine
SMILESC#CCCCNCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO/c1-2-3-4-9-17-10-11-5-7-12(8-6-11)18-13(14,15)16/h1,5-8,17H,3-4,9-10H2
InChIKeySHQBPYDRQRQROF-UHFFFAOYSA-N
MW257.25 g/mol
LogP3.09
Rot. Bonds6

About N-[[4-(trifluoromethoxy)phenyl]methyl]pent-4-yn-1-amine

N-[[4-(trifluoromethoxy)phenyl]methyl]pent-4-yn-1-amine (PubChem CID 103701703) has the molecular formula C13H14F3NO and a molecular weight of 257.25 g/mol. Its IUPAC name is N-[[4-(trifluoromethoxy)phenyl]methyl]pent-4-yn-1-amine.

Molecular Properties

Compound NameN-[[4-(trifluoromethoxy)phenyl]methyl]pent-4-yn-1-amine
PubChem CID103701703
Molecular FormulaC13H14F3NO
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC NameN-[[4-(trifluoromethoxy)phenyl]methyl]pent-4-yn-1-amine
SMILESC#CCCCNCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO/c1-2-3-4-9-17-10-11-5-7-12(8-6-11)18-13(14,15)16/h1,5-8,17H,3-4,9-10H2
InChIKeySHQBPYDRQRQROF-UHFFFAOYSA-N
XLogP3.09
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(trifluoromethoxy)phenyl]methyl]prop-2-yn-1-amine
CID 158554259
N-pent-4-ynyl-4-(trifluoromethoxy)aniline
CID 113343827
6-bromo-N-[[4-(trifluoromethoxy)phenyl]methyl]hexan-1-amine
CID 107844502
4-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid
CID 43473381
N-[[4-(trifluoromethoxy)phenyl]methyl]propan-1-amine
CID 28586305
3-butoxy-N-[[4-(trifluoromethoxy)phenyl]methyl]propan-1-amine
CID 115575536
1-pent-4-ynoxy-4-(trifluoromethoxy)benzene
CID 115872232
N-[(4-propan-2-yloxyphenyl)methyl]hex-5-yn-1-amine
CID 113256054
N-[(4-phenylphenyl)methyl]pent-4-yn-1-amine
CID 103701650
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pent-4-yn-1-amine
CID 113338465
(E)-N-[[4-(trifluoromethoxy)phenyl]methyl]pent-3-en-1-amine
CID 113236609
2-pyridin-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 28579124

Frequently Asked Questions

What is the IUPAC name of N-[[4-(trifluoromethoxy)phenyl]methyl]pent-4-yn-1-amine?
The IUPAC name of N-[[4-(trifluoromethoxy)phenyl]methyl]pent-4-yn-1-amine (CID 103701703) is N-[[4-(trifluoromethoxy)phenyl]methyl]pent-4-yn-1-amine.
What is the SMILES notation for N-[[4-(trifluoromethoxy)phenyl]methyl]pent-4-yn-1-amine?
The canonical SMILES for N-[[4-(trifluoromethoxy)phenyl]methyl]pent-4-yn-1-amine is C#CCCCNCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[[4-(trifluoromethoxy)phenyl]methyl]pent-4-yn-1-amine?
The InChIKey is SHQBPYDRQRQROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO/c1-2-3-4-9-17-10-11-5-7-12(8-6-11)18-13(14,15)16/h1,5-8,17H,3-4,9-10H2.
What are the key properties of N-[[4-(trifluoromethoxy)phenyl]methyl]pent-4-yn-1-amine?
N-[[4-(trifluoromethoxy)phenyl]methyl]pent-4-yn-1-amine has a molecular weight of 257.25 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(trifluoromethoxy)phenyl]methyl]pent-4-yn-1-amine is sourced from PubChem (CID 103701703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).