1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazinane-2,4-dione

C10H8F3N3O2 — CID 175737622

IUPAC1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazinane-2,4-dione
SMILESO=C1NCN(Cc2cc(F)c(F)cc2F)C(=O)N1
InChIInChI=1S/C10H8F3N3O2/c11-6-2-8(13)7(12)1-5(6)3-16-4-14-9(17)15-10(16)18/h1-2H,3-4H2,(H2,14,15,17,18)
InChIKeyNFVZXLITPHGBRZ-UHFFFAOYSA-N
MW259.19 g/mol
LogP1.30
Rot. Bonds2

About 1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazinane-2,4-dione

1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazinane-2,4-dione (PubChem CID 175737622) has the molecular formula C10H8F3N3O2 and a molecular weight of 259.19 g/mol. Its IUPAC name is 1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazinane-2,4-dione.

Molecular Properties

Compound Name1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazinane-2,4-dione
PubChem CID175737622
Molecular FormulaC10H8F3N3O2
Molecular Weight259.19 g/mol
Exact Mass259.06
IUPAC Name1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazinane-2,4-dione
SMILESO=C1NCN(Cc2cc(F)c(F)cc2F)C(=O)N1
InChIInChI=1S/C10H8F3N3O2/c11-6-2-8(13)7(12)1-5(6)3-16-4-14-9(17)15-10(16)18/h1-2H,3-4H2,(H2,14,15,17,18)
InChIKeyNFVZXLITPHGBRZ-UHFFFAOYSA-N
XLogP1.30
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.19
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,4-difluorophenyl)methyl]-5-methyl-1,3-diazinane-2,4-dione
CID 77073122
2-(cyclopropylmethyl)-9-[(2,4,5-trifluorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70786326
1-[(2,5-difluorophenyl)methyl]-3-ethyl-3-methylpiperazine-2,5-dione
CID 64884495
(4aR,8aR)-6-[(2,4,5-trifluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
CID 97159790
1-(1,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-2-(2,4,5-trifluorophenyl)ethanone
CID 122139598
1-[(1S,5S,7R)-1,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-2-(2,4,5-trifluorophenyl)ethanone
CID 125139605
(3R,8aR)-3-methyl-2-[(2,4,5-trifluorophenyl)methyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137335293
(4aS,7aS)-6-[(2,4,5-trifluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103887159
2-[1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]acetic acid
CID 114058142
3-[(2-fluorophenyl)methyl]-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 10425900
1-[[2,5-difluoro-4-(hydroxymethyl)phenyl]methyl]pyridin-2-one
CID 118212736
2-[1-[[(2,4,5-trifluorophenyl)methylamino]methyl]cyclopropyl]ethanol
CID 104954541

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazinane-2,4-dione?
The IUPAC name of 1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazinane-2,4-dione (CID 175737622) is 1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazinane-2,4-dione.
What is the SMILES notation for 1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazinane-2,4-dione?
The canonical SMILES for 1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazinane-2,4-dione is O=C1NCN(Cc2cc(F)c(F)cc2F)C(=O)N1.
What is the InChIKey of 1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazinane-2,4-dione?
The InChIKey is NFVZXLITPHGBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3O2/c11-6-2-8(13)7(12)1-5(6)3-16-4-14-9(17)15-10(16)18/h1-2H,3-4H2,(H2,14,15,17,18).
What are the key properties of 1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazinane-2,4-dione?
1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazinane-2,4-dione has a molecular weight of 259.19 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazinane-2,4-dione is sourced from PubChem (CID 175737622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).