N-[(2,4,5-trifluorophenyl)methyl]pent-4-yn-2-amine

C12H12F3N — CID 103793243

IUPACN-[(2,4,5-trifluorophenyl)methyl]pent-4-yn-2-amine
SMILESC#CCC(C)NCc1cc(F)c(F)cc1F
InChIInChI=1S/C12H12F3N/c1-3-4-8(2)16-7-9-5-11(14)12(15)6-10(9)13/h1,5-6,8,16H,4,7H2,2H3
InChIKeyOYXAKBXRVBIUFF-UHFFFAOYSA-N
MW227.23 g/mol
LogP2.61
Rot. Bonds4

About N-[(2,4,5-trifluorophenyl)methyl]pent-4-yn-2-amine

N-[(2,4,5-trifluorophenyl)methyl]pent-4-yn-2-amine (PubChem CID 103793243) has the molecular formula C12H12F3N and a molecular weight of 227.23 g/mol. Its IUPAC name is N-[(2,4,5-trifluorophenyl)methyl]pent-4-yn-2-amine.

Molecular Properties

Compound NameN-[(2,4,5-trifluorophenyl)methyl]pent-4-yn-2-amine
PubChem CID103793243
Molecular FormulaC12H12F3N
Molecular Weight227.23 g/mol
Exact Mass227.09
IUPAC NameN-[(2,4,5-trifluorophenyl)methyl]pent-4-yn-2-amine
SMILESC#CCC(C)NCc1cc(F)c(F)cc1F
InChIInChI=1S/C12H12F3N/c1-3-4-8(2)16-7-9-5-11(14)12(15)6-10(9)13/h1,5-6,8,16H,4,7H2,2H3
InChIKeyOYXAKBXRVBIUFF-UHFFFAOYSA-N
XLogP2.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[(2,4,5-trifluorophenyl)methyl]pent-1-yn-3-amine
CID 114202121
4-methylsulfanyl-N-[(2,4,5-trifluorophenyl)methyl]butan-2-amine
CID 103793144
3-[(5-chloro-2-fluorophenyl)methylamino]butanenitrile
CID 104586886
3-[(2-fluoro-5-methylphenyl)methylamino]butanenitrile
CID 104586862
N-[(3,5-dibromo-2-methoxyphenyl)methyl]pent-4-yn-2-amine
CID 113244948
2-[(2,4,5-trifluorophenyl)methylamino]propane-1,3-diol
CID 115732638
(2R)-3-methyl-2-[(2,4,5-trifluorophenyl)methylamino]butanoic acid
CID 120511025
(2R)-2-N-[(4-chloro-2,5-difluorophenyl)methyl]propane-1,2-diamine
CID 104867950
3-methyl-2-[(2,4,5-trifluorophenyl)methylamino]butanoic acid
CID 106463355
N-(1-benzofuran-3-ylmethyl)pent-4-yn-2-amine
CID 115750447
N-[(2-fluoro-5-methylphenyl)methyl]hex-5-yn-3-amine
CID 115654923
N-[(3,4-dichlorophenyl)methyl]pent-4-yn-2-amine
CID 115660206

Frequently Asked Questions

What is the IUPAC name of N-[(2,4,5-trifluorophenyl)methyl]pent-4-yn-2-amine?
The IUPAC name of N-[(2,4,5-trifluorophenyl)methyl]pent-4-yn-2-amine (CID 103793243) is N-[(2,4,5-trifluorophenyl)methyl]pent-4-yn-2-amine.
What is the SMILES notation for N-[(2,4,5-trifluorophenyl)methyl]pent-4-yn-2-amine?
The canonical SMILES for N-[(2,4,5-trifluorophenyl)methyl]pent-4-yn-2-amine is C#CCC(C)NCc1cc(F)c(F)cc1F.
What is the InChIKey of N-[(2,4,5-trifluorophenyl)methyl]pent-4-yn-2-amine?
The InChIKey is OYXAKBXRVBIUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N/c1-3-4-8(2)16-7-9-5-11(14)12(15)6-10(9)13/h1,5-6,8,16H,4,7H2,2H3.
What are the key properties of N-[(2,4,5-trifluorophenyl)methyl]pent-4-yn-2-amine?
N-[(2,4,5-trifluorophenyl)methyl]pent-4-yn-2-amine has a molecular weight of 227.23 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4,5-trifluorophenyl)methyl]pent-4-yn-2-amine is sourced from PubChem (CID 103793243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).