1-[3-(4-chloro-2,3,5,6-tetrafluoro-N-methylanilino)propyl]-1,3-diazinan-2-one

C14H16ClF4N3O — CID 11131955

IUPAC1-[3-(4-chloro-2,3,5,6-tetrafluoro-N-methylanilino)propyl]-1,3-diazinan-2-one
SMILESCN(CCCN1CCCNC1=O)c1c(F)c(F)c(Cl)c(F)c1F
InChIInChI=1S/C14H16ClF4N3O/c1-21(5-3-7-22-6-2-4-20-14(22)23)13-11(18)9(16)8(15)10(17)12(13)19/h2-7H2,1H3,(H,20,23)
InChIKeyKDUUEZNHKBXAOG-UHFFFAOYSA-N
MW353.75 g/mol
LogP3.14
Rot. Bonds5

About 1-[3-(4-chloro-2,3,5,6-tetrafluoro-N-methylanilino)propyl]-1,3-diazinan-2-one

1-[3-(4-chloro-2,3,5,6-tetrafluoro-N-methylanilino)propyl]-1,3-diazinan-2-one (PubChem CID 11131955) has the molecular formula C14H16ClF4N3O and a molecular weight of 353.75 g/mol. Its IUPAC name is 1-[3-(4-chloro-2,3,5,6-tetrafluoro-N-methylanilino)propyl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[3-(4-chloro-2,3,5,6-tetrafluoro-N-methylanilino)propyl]-1,3-diazinan-2-one
PubChem CID11131955
Molecular FormulaC14H16ClF4N3O
Molecular Weight353.75 g/mol
Exact Mass353.09
IUPAC Name1-[3-(4-chloro-2,3,5,6-tetrafluoro-N-methylanilino)propyl]-1,3-diazinan-2-one
SMILESCN(CCCN1CCCNC1=O)c1c(F)c(F)c(Cl)c(F)c1F
InChIInChI=1S/C14H16ClF4N3O/c1-21(5-3-7-22-6-2-4-20-14(22)23)13-11(18)9(16)8(15)10(17)12(13)19/h2-7H2,1H3,(H,20,23)
InChIKeyKDUUEZNHKBXAOG-UHFFFAOYSA-N
XLogP3.14
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.75
LogP ≤ 53.14
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloro-2,3,5,6-tetrafluoro-N-methylanilino)propyl]-1,3-diazinan-2-one?
The IUPAC name of 1-[3-(4-chloro-2,3,5,6-tetrafluoro-N-methylanilino)propyl]-1,3-diazinan-2-one (CID 11131955) is 1-[3-(4-chloro-2,3,5,6-tetrafluoro-N-methylanilino)propyl]-1,3-diazinan-2-one.
What is the SMILES notation for 1-[3-(4-chloro-2,3,5,6-tetrafluoro-N-methylanilino)propyl]-1,3-diazinan-2-one?
The canonical SMILES for 1-[3-(4-chloro-2,3,5,6-tetrafluoro-N-methylanilino)propyl]-1,3-diazinan-2-one is CN(CCCN1CCCNC1=O)c1c(F)c(F)c(Cl)c(F)c1F.
What is the InChIKey of 1-[3-(4-chloro-2,3,5,6-tetrafluoro-N-methylanilino)propyl]-1,3-diazinan-2-one?
The InChIKey is KDUUEZNHKBXAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF4N3O/c1-21(5-3-7-22-6-2-4-20-14(22)23)13-11(18)9(16)8(15)10(17)12(13)19/h2-7H2,1H3,(H,20,23).
What are the key properties of 1-[3-(4-chloro-2,3,5,6-tetrafluoro-N-methylanilino)propyl]-1,3-diazinan-2-one?
1-[3-(4-chloro-2,3,5,6-tetrafluoro-N-methylanilino)propyl]-1,3-diazinan-2-one has a molecular weight of 353.75 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloro-2,3,5,6-tetrafluoro-N-methylanilino)propyl]-1,3-diazinan-2-one is sourced from PubChem (CID 11131955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).