2-amino-1-(2,3,4-trifluorophenyl)pent-4-yn-1-one

C11H8F3NO — CID 116606703

IUPAC2-amino-1-(2,3,4-trifluorophenyl)pent-4-yn-1-one
SMILESC#CCC(N)C(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C11H8F3NO/c1-2-3-8(15)11(16)6-4-5-7(12)10(14)9(6)13/h1,4-5,8H,3,15H2
InChIKeyLBTVXKMDMQZGEC-UHFFFAOYSA-N
MW227.18 g/mol
LogP1.64
Rot. Bonds3

About 2-amino-1-(2,3,4-trifluorophenyl)pent-4-yn-1-one

2-amino-1-(2,3,4-trifluorophenyl)pent-4-yn-1-one (PubChem CID 116606703) has the molecular formula C11H8F3NO and a molecular weight of 227.18 g/mol. Its IUPAC name is 2-amino-1-(2,3,4-trifluorophenyl)pent-4-yn-1-one.

Molecular Properties

Compound Name2-amino-1-(2,3,4-trifluorophenyl)pent-4-yn-1-one
PubChem CID116606703
Molecular FormulaC11H8F3NO
Molecular Weight227.18 g/mol
Exact Mass227.06
IUPAC Name2-amino-1-(2,3,4-trifluorophenyl)pent-4-yn-1-one
SMILESC#CCC(N)C(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C11H8F3NO/c1-2-3-8(15)11(16)6-4-5-7(12)10(14)9(6)13/h1,4-5,8H,3,15H2
InChIKeyLBTVXKMDMQZGEC-UHFFFAOYSA-N
XLogP1.64
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2-amino-3-methoxy-1-(2,3,4-trifluorophenyl)propan-1-one
CID 116594142
1-(2,3,4-trifluorophenyl)pent-4-yn-1-one
CID 114972807
1-(2,3,4-trifluorophenyl)prop-2-yn-1-one
CID 114978534
3-amino-1-(3,4-difluorophenyl)hex-5-yn-2-one
CID 116606719
2,3,4-trifluorobenzenecarboperoxoic acid
CID 87231779
2-amino-1-(2,3-difluoro-4-methylphenyl)-4-methylpentan-1-one
CID 107514837
3-amino-1-(4-chlorophenyl)hex-5-yn-2-one
CID 116606472
2-aminopent-4-ynoic acid;hydrochloride
CID 53229946
N-(cyanomethyl)-2,3,4-trifluoro-N-prop-2-ynylbenzamide
CID 114208850
N,2,3,4-tetrafluorobenzamide
CID 91055455
3-amino-1-(2-bromo-3-fluorophenyl)hex-5-yn-2-one
CID 116606718
3-amino-3-cyclopropyl-1-(2,3,4-trifluorophenyl)propan-1-one
CID 116608854

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(2,3,4-trifluorophenyl)pent-4-yn-1-one?
The IUPAC name of 2-amino-1-(2,3,4-trifluorophenyl)pent-4-yn-1-one (CID 116606703) is 2-amino-1-(2,3,4-trifluorophenyl)pent-4-yn-1-one.
What is the SMILES notation for 2-amino-1-(2,3,4-trifluorophenyl)pent-4-yn-1-one?
The canonical SMILES for 2-amino-1-(2,3,4-trifluorophenyl)pent-4-yn-1-one is C#CCC(N)C(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of 2-amino-1-(2,3,4-trifluorophenyl)pent-4-yn-1-one?
The InChIKey is LBTVXKMDMQZGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO/c1-2-3-8(15)11(16)6-4-5-7(12)10(14)9(6)13/h1,4-5,8H,3,15H2.
What are the key properties of 2-amino-1-(2,3,4-trifluorophenyl)pent-4-yn-1-one?
2-amino-1-(2,3,4-trifluorophenyl)pent-4-yn-1-one has a molecular weight of 227.18 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(2,3,4-trifluorophenyl)pent-4-yn-1-one is sourced from PubChem (CID 116606703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).