4-(4-amino-4-fluorocyclohexa-1,5-dien-1-yl)aniline

C12H13FN2 — CID 152526557

IUPAC4-(4-amino-4-fluorocyclohexa-1,5-dien-1-yl)aniline
SMILESNc1ccc(C2=CCC(N)(F)C=C2)cc1
InChIInChI=1S/C12H13FN2/c13-12(15)7-5-10(6-8-12)9-1-3-11(14)4-2-9/h1-7H,8,14-15H2
InChIKeyYIQHMCDCXKCUIM-UHFFFAOYSA-N
MW204.25 g/mol
LogP2.24
Rot. Bonds1

About 4-(4-amino-4-fluorocyclohexa-1,5-dien-1-yl)aniline

4-(4-amino-4-fluorocyclohexa-1,5-dien-1-yl)aniline (PubChem CID 152526557) has the molecular formula C12H13FN2 and a molecular weight of 204.25 g/mol. Its IUPAC name is 4-(4-amino-4-fluorocyclohexa-1,5-dien-1-yl)aniline.

Molecular Properties

Compound Name4-(4-amino-4-fluorocyclohexa-1,5-dien-1-yl)aniline
PubChem CID152526557
Molecular FormulaC12H13FN2
Molecular Weight204.25 g/mol
Exact Mass204.11
IUPAC Name4-(4-amino-4-fluorocyclohexa-1,5-dien-1-yl)aniline
SMILESNc1ccc(C2=CCC(N)(F)C=C2)cc1
InChIInChI=1S/C12H13FN2/c13-12(15)7-5-10(6-8-12)9-1-3-11(14)4-2-9/h1-7H,8,14-15H2
InChIKeyYIQHMCDCXKCUIM-UHFFFAOYSA-N
XLogP2.24
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-4-fluorocyclohexa-1,5-dien-1-yl)aniline?
The IUPAC name of 4-(4-amino-4-fluorocyclohexa-1,5-dien-1-yl)aniline (CID 152526557) is 4-(4-amino-4-fluorocyclohexa-1,5-dien-1-yl)aniline.
What is the SMILES notation for 4-(4-amino-4-fluorocyclohexa-1,5-dien-1-yl)aniline?
The canonical SMILES for 4-(4-amino-4-fluorocyclohexa-1,5-dien-1-yl)aniline is Nc1ccc(C2=CCC(N)(F)C=C2)cc1.
What is the InChIKey of 4-(4-amino-4-fluorocyclohexa-1,5-dien-1-yl)aniline?
The InChIKey is YIQHMCDCXKCUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2/c13-12(15)7-5-10(6-8-12)9-1-3-11(14)4-2-9/h1-7H,8,14-15H2.
What are the key properties of 4-(4-amino-4-fluorocyclohexa-1,5-dien-1-yl)aniline?
4-(4-amino-4-fluorocyclohexa-1,5-dien-1-yl)aniline has a molecular weight of 204.25 g/mol, XLogP of 2.24, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-4-fluorocyclohexa-1,5-dien-1-yl)aniline is sourced from PubChem (CID 152526557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).