5-[2-methyl-4-(trifluoromethyl)phenyl]pent-4-yn-1-amine

C13H14F3N — CID 106220221

IUPAC5-[2-methyl-4-(trifluoromethyl)phenyl]pent-4-yn-1-amine
SMILESCc1cc(C(F)(F)F)ccc1C#CCCCN
InChIInChI=1S/C13H14F3N/c1-10-9-12(13(14,15)16)7-6-11(10)5-3-2-4-8-17/h6-7,9H,2,4,8,17H2,1H3
InChIKeyGQSFSVRWBCCLET-UHFFFAOYSA-N
MW241.26 g/mol
LogP3.10
Rot. Bonds2

About 5-[2-methyl-4-(trifluoromethyl)phenyl]pent-4-yn-1-amine

5-[2-methyl-4-(trifluoromethyl)phenyl]pent-4-yn-1-amine (PubChem CID 106220221) has the molecular formula C13H14F3N and a molecular weight of 241.26 g/mol. Its IUPAC name is 5-[2-methyl-4-(trifluoromethyl)phenyl]pent-4-yn-1-amine.

Molecular Properties

Compound Name5-[2-methyl-4-(trifluoromethyl)phenyl]pent-4-yn-1-amine
PubChem CID106220221
Molecular FormulaC13H14F3N
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name5-[2-methyl-4-(trifluoromethyl)phenyl]pent-4-yn-1-amine
SMILESCc1cc(C(F)(F)F)ccc1C#CCCCN
InChIInChI=1S/C13H14F3N/c1-10-9-12(13(14,15)16)7-6-11(10)5-3-2-4-8-17/h6-7,9H,2,4,8,17H2,1H3
InChIKeyGQSFSVRWBCCLET-UHFFFAOYSA-N
XLogP3.10
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

1-fluoro-2-(4-fluorobut-1-ynyl)-4-(trifluoromethyl)benzene
CID 145268002
4-[2-amino-4-(trifluoromethyl)phenyl]but-3-yn-1-ol
CID 163219137
5-(4-fluoronaphthalen-1-yl)pent-4-yn-1-amine
CID 106220298
ethyl 4-[2-fluoro-4-(trifluoromethyl)phenyl]but-3-ynoate
CID 170471758
3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-yn-1-amine
CID 75365725
3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-yn-1-amine;hydrochloride
CID 75365724
6-(2,3,4-trifluorophenyl)hex-5-yn-1-amine
CID 106208717
1-hex-1-ynyl-4-(trifluoromethyl)benzene
CID 11736275
tert-butyl-[5-[2-(dimethoxymethyl)-4-(trifluoromethyl)phenyl]pent-4-ynoxy]-dimethylsilane
CID 134884700
3-[2-fluoro-5-(trifluoromethyl)phenyl]propan-1-amine
CID 53434374
4-(2,4-dimethylphenyl)but-3-yn-1-ol
CID 60801281
1-(4-chlorobut-1-ynyl)-2,4-dimethylbenzene
CID 60799689

Frequently Asked Questions

What is the IUPAC name of 5-[2-methyl-4-(trifluoromethyl)phenyl]pent-4-yn-1-amine?
The IUPAC name of 5-[2-methyl-4-(trifluoromethyl)phenyl]pent-4-yn-1-amine (CID 106220221) is 5-[2-methyl-4-(trifluoromethyl)phenyl]pent-4-yn-1-amine.
What is the SMILES notation for 5-[2-methyl-4-(trifluoromethyl)phenyl]pent-4-yn-1-amine?
The canonical SMILES for 5-[2-methyl-4-(trifluoromethyl)phenyl]pent-4-yn-1-amine is Cc1cc(C(F)(F)F)ccc1C#CCCCN.
What is the InChIKey of 5-[2-methyl-4-(trifluoromethyl)phenyl]pent-4-yn-1-amine?
The InChIKey is GQSFSVRWBCCLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N/c1-10-9-12(13(14,15)16)7-6-11(10)5-3-2-4-8-17/h6-7,9H,2,4,8,17H2,1H3.
What are the key properties of 5-[2-methyl-4-(trifluoromethyl)phenyl]pent-4-yn-1-amine?
5-[2-methyl-4-(trifluoromethyl)phenyl]pent-4-yn-1-amine has a molecular weight of 241.26 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methyl-4-(trifluoromethyl)phenyl]pent-4-yn-1-amine is sourced from PubChem (CID 106220221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).