N-[1-(3,4,5-trifluorophenyl)ethyl]but-2-yn-1-amine

C12H12F3N — CID 115897017

IUPACN-[1-(3,4,5-trifluorophenyl)ethyl]but-2-yn-1-amine
SMILESCC#CCNC(C)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H12F3N/c1-3-4-5-16-8(2)9-6-10(13)12(15)11(14)7-9/h6-8,16H,5H2,1-2H3
InChIKeyIPTFFTSUWQZSAD-UHFFFAOYSA-N
MW227.23 g/mol
LogP2.78
Rot. Bonds3

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

N-[1-(3,4,5-trifluorophenyl)ethyl]but-2-yn-1-amine (PubChem CID 115897017) has the molecular formula C12H12F3N and a molecular weight of 227.23 g/mol. Its IUPAC name is N-[1-(3,4,5-trifluorophenyl)ethyl]but-2-yn-1-amine.

Molecular Properties

Compound NameN-[1-(3,4,5-trifluorophenyl)ethyl]but-2-yn-1-amine
PubChem CID115897017
Molecular FormulaC12H12F3N
Molecular Weight227.23 g/mol
Exact Mass227.09
IUPAC NameN-[1-(3,4,5-trifluorophenyl)ethyl]but-2-yn-1-amine
SMILESCC#CCNC(C)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H12F3N/c1-3-4-5-16-8(2)9-6-10(13)12(15)11(14)7-9/h6-8,16H,5H2,1-2H3
InChIKeyIPTFFTSUWQZSAD-UHFFFAOYSA-N
XLogP2.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3,5-difluorophenyl)ethyl]but-2-yn-1-amine
CID 115897018
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]but-2-yn-1-amine
CID 115897048
N-but-2-ynyl-3,4,5-trifluoroaniline
CID 62809759
N-(1-naphthalen-2-ylethyl)but-2-yn-1-amine
CID 113341996
N-(1-pyrimidin-5-ylethyl)but-2-yn-1-amine
CID 130668721
N-[(1R)-1-(3-chlorophenyl)ethyl]but-2-yn-1-amine
CID 81372663
2-[1-(3,4,5-trifluorophenyl)ethylamino]propan-1-ol
CID 115724755
N-[1-(3-chloro-4-methoxyphenyl)ethyl]but-2-yn-1-amine
CID 115865739
N-[1-(3,5-dimethylphenyl)ethyl]pent-3-yn-1-amine
CID 104758095
1,2,3-trifluoro-5-[1-(3,4,5-trifluorophenyl)ethyl]benzene
CID 90465484
N-[1-(3-fluoro-4-pyridinyl)ethyl]but-2-yn-1-amine
CID 130616226
N-[(1R)-1-(3-methoxyphenyl)ethyl]but-2-yn-1-amine
CID 81372969

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4,5-trifluorophenyl)ethyl]but-2-yn-1-amine?
The IUPAC name of N-[1-(3,4,5-trifluorophenyl)ethyl]but-2-yn-1-amine (CID 115897017) is N-[1-(3,4,5-trifluorophenyl)ethyl]but-2-yn-1-amine.
What is the SMILES notation for N-[1-(3,4,5-trifluorophenyl)ethyl]but-2-yn-1-amine?
The canonical SMILES for N-[1-(3,4,5-trifluorophenyl)ethyl]but-2-yn-1-amine is CC#CCNC(C)c1cc(F)c(F)c(F)c1.
What is the InChIKey of N-[1-(3,4,5-trifluorophenyl)ethyl]but-2-yn-1-amine?
The InChIKey is IPTFFTSUWQZSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N/c1-3-4-5-16-8(2)9-6-10(13)12(15)11(14)7-9/h6-8,16H,5H2,1-2H3.
What are the key properties of N-[1-(3,4,5-trifluorophenyl)ethyl]but-2-yn-1-amine?
N-[1-(3,4,5-trifluorophenyl)ethyl]but-2-yn-1-amine has a molecular weight of 227.23 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4,5-trifluorophenyl)ethyl]but-2-yn-1-amine is sourced from PubChem (CID 115897017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).