2-(methylamino)-1-(2,3,4,5,6-pentafluorophenyl)pentan-3-one

C12H12F5NO — CID 123963146

IUPAC2-(methylamino)-1-(2,3,4,5,6-pentafluorophenyl)pentan-3-one
SMILESCCC(=O)C(Cc1c(F)c(F)c(F)c(F)c1F)NC
InChIInChI=1S/C12H12F5NO/c1-3-7(19)6(18-2)4-5-8(13)10(15)12(17)11(16)9(5)14/h6,18H,3-4H2,1-2H3
InChIKeyQGVYTIGKNFPEEU-UHFFFAOYSA-N
MW281.22 g/mol
LogP2.49
Rot. Bonds5

About 2-(methylamino)-1-(2,3,4,5,6-pentafluorophenyl)pentan-3-one

2-(methylamino)-1-(2,3,4,5,6-pentafluorophenyl)pentan-3-one (PubChem CID 123963146) has the molecular formula C12H12F5NO and a molecular weight of 281.22 g/mol. Its IUPAC name is 2-(methylamino)-1-(2,3,4,5,6-pentafluorophenyl)pentan-3-one.

Molecular Properties

Compound Name2-(methylamino)-1-(2,3,4,5,6-pentafluorophenyl)pentan-3-one
PubChem CID123963146
Molecular FormulaC12H12F5NO
Molecular Weight281.22 g/mol
Exact Mass281.08
IUPAC Name2-(methylamino)-1-(2,3,4,5,6-pentafluorophenyl)pentan-3-one
SMILESCCC(=O)C(Cc1c(F)c(F)c(F)c(F)c1F)NC
InChIInChI=1S/C12H12F5NO/c1-3-7(19)6(18-2)4-5-8(13)10(15)12(17)11(16)9(5)14/h6,18H,3-4H2,1-2H3
InChIKeyQGVYTIGKNFPEEU-UHFFFAOYSA-N
XLogP2.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.22
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(3,5-difluorophenyl)-2-(methylamino)pentan-3-one
CID 58998587
(2R)-2-(methylamino)-1-naphthalen-1-ylpentan-3-one
CID 142921923
methyl (2S)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoate
CID 101254034
2-benzamido-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid
CID 3511443
(2R)-2-(methylamino)-1-[[2-(methylamino)-3-oxobutyl]disulfanyl]pentan-3-one
CID 137379882
ethyl 2-bromo-3-(2,3,4,5,6-pentafluorophenyl)propanoate
CID 83197488
(2S)-1-(3aH-indol-3-yl)-2-(methylamino)pentan-3-one
CID 121246461
(2R)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid
CID 6992999
ethane;2-(methylamino)-1-(1-methylcyclohexyl)pentan-3-one
CID 142227947
(4S)-8-(diethylamino)-4-(methylamino)octan-3-one
CID 178037251
2-[(2,3,4,5,6-pentafluorophenyl)methylamino]pentanoic acid
CID 43631833
2-bromo-1-cyclopropyl-3-(2,3,4,5,6-pentafluorophenyl)propan-1-one
CID 113336755

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-1-(2,3,4,5,6-pentafluorophenyl)pentan-3-one?
The IUPAC name of 2-(methylamino)-1-(2,3,4,5,6-pentafluorophenyl)pentan-3-one (CID 123963146) is 2-(methylamino)-1-(2,3,4,5,6-pentafluorophenyl)pentan-3-one.
What is the SMILES notation for 2-(methylamino)-1-(2,3,4,5,6-pentafluorophenyl)pentan-3-one?
The canonical SMILES for 2-(methylamino)-1-(2,3,4,5,6-pentafluorophenyl)pentan-3-one is CCC(=O)C(Cc1c(F)c(F)c(F)c(F)c1F)NC.
What is the InChIKey of 2-(methylamino)-1-(2,3,4,5,6-pentafluorophenyl)pentan-3-one?
The InChIKey is QGVYTIGKNFPEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F5NO/c1-3-7(19)6(18-2)4-5-8(13)10(15)12(17)11(16)9(5)14/h6,18H,3-4H2,1-2H3.
What are the key properties of 2-(methylamino)-1-(2,3,4,5,6-pentafluorophenyl)pentan-3-one?
2-(methylamino)-1-(2,3,4,5,6-pentafluorophenyl)pentan-3-one has a molecular weight of 281.22 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-1-(2,3,4,5,6-pentafluorophenyl)pentan-3-one is sourced from PubChem (CID 123963146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).