1-(2,4,6-trifluorophenyl)hex-1-yn-3-amine

C12H12F3N — CID 106226274

IUPAC1-(2,4,6-trifluorophenyl)hex-1-yn-3-amine
SMILESCCCC(N)C#Cc1c(F)cc(F)cc1F
InChIInChI=1S/C12H12F3N/c1-2-3-9(16)4-5-10-11(14)6-8(13)7-12(10)15/h6-7,9H,2-3,16H2,1H3
InChIKeyQDEUIQXDHFESIZ-UHFFFAOYSA-N
MW227.23 g/mol
LogP2.58
Rot. Bonds2

About 1-(2,4,6-trifluorophenyl)hex-1-yn-3-amine

1-(2,4,6-trifluorophenyl)hex-1-yn-3-amine (PubChem CID 106226274) has the molecular formula C12H12F3N and a molecular weight of 227.23 g/mol. Its IUPAC name is 1-(2,4,6-trifluorophenyl)hex-1-yn-3-amine.

Molecular Properties

Compound Name1-(2,4,6-trifluorophenyl)hex-1-yn-3-amine
PubChem CID106226274
Molecular FormulaC12H12F3N
Molecular Weight227.23 g/mol
Exact Mass227.09
IUPAC Name1-(2,4,6-trifluorophenyl)hex-1-yn-3-amine
SMILESCCCC(N)C#Cc1c(F)cc(F)cc1F
InChIInChI=1S/C12H12F3N/c1-2-3-9(16)4-5-10-11(14)6-8(13)7-12(10)15/h6-7,9H,2-3,16H2,1H3
InChIKeyQDEUIQXDHFESIZ-UHFFFAOYSA-N
XLogP2.58
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluoro-2,6-dimethylphenyl)pent-1-yn-3-amine
CID 106226464
1-(2-chloro-5-fluorophenyl)hex-1-yn-3-amine
CID 106226109
1-(2,6-difluoro-4-methoxyphenyl)pent-1-yn-3-amine
CID 106226309
1-(3-fluoro-4-pyridinyl)hex-1-yn-3-amine
CID 106226030
1-(3,4-diethylphenyl)hex-1-yn-3-amine
CID 114160798
1-(4-ethylphenyl)hex-1-yn-3-amine
CID 106225693
(1S,2R)-1-amino-1-(2,3,5-trifluorophenyl)pentan-2-ol;hydrochloride
CID 171268186
1-(2,5-difluorophenyl)pent-1-yn-3-amine
CID 106225731
(1S)-1-(2,4,6-trifluorophenyl)hexan-1-amine;hydrochloride
CID 171224460
1-(4,6-difluoro-1-benzofuran-2-yl)butan-1-amine
CID 65440041
2-(3,5-difluorophenyl)hexan-3-amine
CID 83048523
1-(4-methylnaphthalen-1-yl)hex-1-yn-3-amine
CID 114160791

Frequently Asked Questions

What is the IUPAC name of 1-(2,4,6-trifluorophenyl)hex-1-yn-3-amine?
The IUPAC name of 1-(2,4,6-trifluorophenyl)hex-1-yn-3-amine (CID 106226274) is 1-(2,4,6-trifluorophenyl)hex-1-yn-3-amine.
What is the SMILES notation for 1-(2,4,6-trifluorophenyl)hex-1-yn-3-amine?
The canonical SMILES for 1-(2,4,6-trifluorophenyl)hex-1-yn-3-amine is CCCC(N)C#Cc1c(F)cc(F)cc1F.
What is the InChIKey of 1-(2,4,6-trifluorophenyl)hex-1-yn-3-amine?
The InChIKey is QDEUIQXDHFESIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N/c1-2-3-9(16)4-5-10-11(14)6-8(13)7-12(10)15/h6-7,9H,2-3,16H2,1H3.
What are the key properties of 1-(2,4,6-trifluorophenyl)hex-1-yn-3-amine?
1-(2,4,6-trifluorophenyl)hex-1-yn-3-amine has a molecular weight of 227.23 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,6-trifluorophenyl)hex-1-yn-3-amine is sourced from PubChem (CID 106226274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).