5-[4-amino-3-(cyclohexen-1-yl)phenyl]-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid

C18H22F3N3O3 — CID 67305549

IUPAC5-[4-amino-3-(cyclohexen-1-yl)phenyl]-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid
SMILESNc1ccc(C2CNC(=O)NC2)cc1C1=CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N3O.C2HF3O2/c17-15-7-6-12(13-9-18-16(20)19-10-13)8-14(15)11-4-2-1-3-5-11;3-2(4,5)1(6)7/h4,6-8,13H,1-3,5,9-10,17H2,(H2,18,19,20);(H,6,7)
InChIKeyRTLDPCDCWOAFSH-UHFFFAOYSA-N
MW385.39 g/mol
LogP3.26
Rot. Bonds2

About 5-[4-amino-3-(cyclohexen-1-yl)phenyl]-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid

5-[4-amino-3-(cyclohexen-1-yl)phenyl]-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 67305549) has the molecular formula C18H22F3N3O3 and a molecular weight of 385.39 g/mol. Its IUPAC name is 5-[4-amino-3-(cyclohexen-1-yl)phenyl]-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[4-amino-3-(cyclohexen-1-yl)phenyl]-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid
PubChem CID67305549
Molecular FormulaC18H22F3N3O3
Molecular Weight385.39 g/mol
Exact Mass385.16
IUPAC Name5-[4-amino-3-(cyclohexen-1-yl)phenyl]-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid
SMILESNc1ccc(C2CNC(=O)NC2)cc1C1=CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N3O.C2HF3O2/c17-15-7-6-12(13-9-18-16(20)19-10-13)8-14(15)11-4-2-1-3-5-11;3-2(4,5)1(6)7/h4,6-8,13H,1-3,5,9-10,17H2,(H2,18,19,20);(H,6,7)
InChIKeyRTLDPCDCWOAFSH-UHFFFAOYSA-N
XLogP3.26
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-3-(cyclohexen-1-yl)phenyl]-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[4-amino-3-(cyclohexen-1-yl)phenyl]-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid (CID 67305549) is 5-[4-amino-3-(cyclohexen-1-yl)phenyl]-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[4-amino-3-(cyclohexen-1-yl)phenyl]-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[4-amino-3-(cyclohexen-1-yl)phenyl]-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid is Nc1ccc(C2CNC(=O)NC2)cc1C1=CCCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[4-amino-3-(cyclohexen-1-yl)phenyl]-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is RTLDPCDCWOAFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O.C2HF3O2/c17-15-7-6-12(13-9-18-16(20)19-10-13)8-14(15)11-4-2-1-3-5-11;3-2(4,5)1(6)7/h4,6-8,13H,1-3,5,9-10,17H2,(H2,18,19,20);(H,6,7).
What are the key properties of 5-[4-amino-3-(cyclohexen-1-yl)phenyl]-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid?
5-[4-amino-3-(cyclohexen-1-yl)phenyl]-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 385.39 g/mol, XLogP of 3.26, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-3-(cyclohexen-1-yl)phenyl]-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67305549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).