3-[5-amino-5-[4-(trifluoromethyl)pyrimidin-2-yl]cyclohexa-1,3-dien-1-yl]aniline

C17H15F3N4 — CID 118307521

IUPAC3-[5-amino-5-[4-(trifluoromethyl)pyrimidin-2-yl]cyclohexa-1,3-dien-1-yl]aniline
SMILESNc1cccc(C2=CC=CC(N)(c3nccc(C(F)(F)F)n3)C2)c1
InChIInChI=1S/C17H15F3N4/c18-17(19,20)14-6-8-23-15(24-14)16(22)7-2-4-12(10-16)11-3-1-5-13(21)9-11/h1-9H,10,21-22H2
InChIKeyZMRPUBLGCXXXNZ-UHFFFAOYSA-N
MW332.33 g/mol
LogP3.28
Rot. Bonds2

About 3-[5-amino-5-[4-(trifluoromethyl)pyrimidin-2-yl]cyclohexa-1,3-dien-1-yl]aniline

3-[5-amino-5-[4-(trifluoromethyl)pyrimidin-2-yl]cyclohexa-1,3-dien-1-yl]aniline (PubChem CID 118307521) has the molecular formula C17H15F3N4 and a molecular weight of 332.33 g/mol. Its IUPAC name is 3-[5-amino-5-[4-(trifluoromethyl)pyrimidin-2-yl]cyclohexa-1,3-dien-1-yl]aniline.

Molecular Properties

Compound Name3-[5-amino-5-[4-(trifluoromethyl)pyrimidin-2-yl]cyclohexa-1,3-dien-1-yl]aniline
PubChem CID118307521
Molecular FormulaC17H15F3N4
Molecular Weight332.33 g/mol
Exact Mass332.12
IUPAC Name3-[5-amino-5-[4-(trifluoromethyl)pyrimidin-2-yl]cyclohexa-1,3-dien-1-yl]aniline
SMILESNc1cccc(C2=CC=CC(N)(c3nccc(C(F)(F)F)n3)C2)c1
InChIInChI=1S/C17H15F3N4/c18-17(19,20)14-6-8-23-15(24-14)16(22)7-2-4-12(10-16)11-3-1-5-13(21)9-11/h1-9H,10,21-22H2
InChIKeyZMRPUBLGCXXXNZ-UHFFFAOYSA-N
XLogP3.28
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-5-[4-(trifluoromethyl)pyrimidin-2-yl]cyclohexa-1,3-dien-1-yl]aniline?
The IUPAC name of 3-[5-amino-5-[4-(trifluoromethyl)pyrimidin-2-yl]cyclohexa-1,3-dien-1-yl]aniline (CID 118307521) is 3-[5-amino-5-[4-(trifluoromethyl)pyrimidin-2-yl]cyclohexa-1,3-dien-1-yl]aniline.
What is the SMILES notation for 3-[5-amino-5-[4-(trifluoromethyl)pyrimidin-2-yl]cyclohexa-1,3-dien-1-yl]aniline?
The canonical SMILES for 3-[5-amino-5-[4-(trifluoromethyl)pyrimidin-2-yl]cyclohexa-1,3-dien-1-yl]aniline is Nc1cccc(C2=CC=CC(N)(c3nccc(C(F)(F)F)n3)C2)c1.
What is the InChIKey of 3-[5-amino-5-[4-(trifluoromethyl)pyrimidin-2-yl]cyclohexa-1,3-dien-1-yl]aniline?
The InChIKey is ZMRPUBLGCXXXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4/c18-17(19,20)14-6-8-23-15(24-14)16(22)7-2-4-12(10-16)11-3-1-5-13(21)9-11/h1-9H,10,21-22H2.
What are the key properties of 3-[5-amino-5-[4-(trifluoromethyl)pyrimidin-2-yl]cyclohexa-1,3-dien-1-yl]aniline?
3-[5-amino-5-[4-(trifluoromethyl)pyrimidin-2-yl]cyclohexa-1,3-dien-1-yl]aniline has a molecular weight of 332.33 g/mol, XLogP of 3.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-5-[4-(trifluoromethyl)pyrimidin-2-yl]cyclohexa-1,3-dien-1-yl]aniline is sourced from PubChem (CID 118307521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).