4-methyl-N-[(2,4,5-trifluorophenyl)methyl]pent-1-yn-3-amine

C13H14F3N — CID 114202121

IUPAC4-methyl-N-[(2,4,5-trifluorophenyl)methyl]pent-1-yn-3-amine
SMILESC#CC(NCc1cc(F)c(F)cc1F)C(C)C
InChIInChI=1S/C13H14F3N/c1-4-13(8(2)3)17-7-9-5-11(15)12(16)6-10(9)14/h1,5-6,8,13,17H,7H2,2-3H3
InChIKeyXEBPCHJFDIRKLY-UHFFFAOYSA-N
MW241.26 g/mol
LogP2.85
Rot. Bonds4

About 4-methyl-N-[(2,4,5-trifluorophenyl)methyl]pent-1-yn-3-amine

4-methyl-N-[(2,4,5-trifluorophenyl)methyl]pent-1-yn-3-amine (PubChem CID 114202121) has the molecular formula C13H14F3N and a molecular weight of 241.26 g/mol. Its IUPAC name is 4-methyl-N-[(2,4,5-trifluorophenyl)methyl]pent-1-yn-3-amine.

Molecular Properties

Compound Name4-methyl-N-[(2,4,5-trifluorophenyl)methyl]pent-1-yn-3-amine
PubChem CID114202121
Molecular FormulaC13H14F3N
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name4-methyl-N-[(2,4,5-trifluorophenyl)methyl]pent-1-yn-3-amine
SMILESC#CC(NCc1cc(F)c(F)cc1F)C(C)C
InChIInChI=1S/C13H14F3N/c1-4-13(8(2)3)17-7-9-5-11(15)12(16)6-10(9)14/h1,5-6,8,13,17H,7H2,2-3H3
InChIKeyXEBPCHJFDIRKLY-UHFFFAOYSA-N
XLogP2.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 52.85
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

N-[(2,4,5-trifluorophenyl)methyl]pent-4-yn-2-amine
CID 103793243
(2R)-3-methyl-2-[(2,4,5-trifluorophenyl)methylamino]butanoic acid
CID 120511025
3-methyl-2-[(2,4,5-trifluorophenyl)methylamino]butanoic acid
CID 106463355
N,N-dimethyl-2-[(2,4,5-trifluorophenyl)methylamino]propanamide
CID 103792586
2-[(2,4,5-trifluorophenyl)methylamino]propane-1,3-diol
CID 115732638
4-methylsulfanyl-N-[(2,4,5-trifluorophenyl)methyl]butan-2-amine
CID 103793144
N-[(4-bromo-2-nitrophenyl)methyl]-4-methylpent-1-yn-3-amine
CID 114202039
1-(4-methoxyphenyl)-N-[(2,4,5-trifluorophenyl)methyl]ethanamine
CID 103792828
3-[(but-3-yn-2-ylamino)methyl]-4-fluorobenzamide
CID 114416954
1-(3-bromophenyl)-N-[(2,4,5-trifluorophenyl)methyl]ethanamine
CID 103792453
2-methoxy-N-[(2,4,5-trifluorophenyl)methyl]propan-1-amine
CID 102795122
1-thiophen-2-yl-N-[(2,4,5-trifluorophenyl)methyl]butan-1-amine
CID 103792753

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(2,4,5-trifluorophenyl)methyl]pent-1-yn-3-amine?
The IUPAC name of 4-methyl-N-[(2,4,5-trifluorophenyl)methyl]pent-1-yn-3-amine (CID 114202121) is 4-methyl-N-[(2,4,5-trifluorophenyl)methyl]pent-1-yn-3-amine.
What is the SMILES notation for 4-methyl-N-[(2,4,5-trifluorophenyl)methyl]pent-1-yn-3-amine?
The canonical SMILES for 4-methyl-N-[(2,4,5-trifluorophenyl)methyl]pent-1-yn-3-amine is C#CC(NCc1cc(F)c(F)cc1F)C(C)C.
What is the InChIKey of 4-methyl-N-[(2,4,5-trifluorophenyl)methyl]pent-1-yn-3-amine?
The InChIKey is XEBPCHJFDIRKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N/c1-4-13(8(2)3)17-7-9-5-11(15)12(16)6-10(9)14/h1,5-6,8,13,17H,7H2,2-3H3.
What are the key properties of 4-methyl-N-[(2,4,5-trifluorophenyl)methyl]pent-1-yn-3-amine?
4-methyl-N-[(2,4,5-trifluorophenyl)methyl]pent-1-yn-3-amine has a molecular weight of 241.26 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(2,4,5-trifluorophenyl)methyl]pent-1-yn-3-amine is sourced from PubChem (CID 114202121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).