4-bromo-2-[3-(3-fluoroanilino)cyclohexen-1-yl]aniline

C18H18BrFN2 — CID 143326419

IUPAC4-bromo-2-[3-(3-fluoroanilino)cyclohexen-1-yl]aniline
SMILESNc1ccc(Br)cc1C1=CC(Nc2cccc(F)c2)CCC1
InChIInChI=1S/C18H18BrFN2/c19-13-7-8-18(21)17(10-13)12-3-1-5-15(9-12)22-16-6-2-4-14(20)11-16/h2,4,6-11,15,22H,1,3,5,21H2
InChIKeyGYLCDKJHQPTMEJ-UHFFFAOYSA-N
MW361.26 g/mol
LogP5.22
Rot. Bonds3

About 4-bromo-2-[3-(3-fluoroanilino)cyclohexen-1-yl]aniline

4-bromo-2-[3-(3-fluoroanilino)cyclohexen-1-yl]aniline (PubChem CID 143326419) has the molecular formula C18H18BrFN2 and a molecular weight of 361.26 g/mol. Its IUPAC name is 4-bromo-2-[3-(3-fluoroanilino)cyclohexen-1-yl]aniline.

Molecular Properties

Compound Name4-bromo-2-[3-(3-fluoroanilino)cyclohexen-1-yl]aniline
PubChem CID143326419
Molecular FormulaC18H18BrFN2
Molecular Weight361.26 g/mol
Exact Mass360.06
IUPAC Name4-bromo-2-[3-(3-fluoroanilino)cyclohexen-1-yl]aniline
SMILESNc1ccc(Br)cc1C1=CC(Nc2cccc(F)c2)CCC1
InChIInChI=1S/C18H18BrFN2/c19-13-7-8-18(21)17(10-13)12-3-1-5-15(9-12)22-16-6-2-4-14(20)11-16/h2,4,6-11,15,22H,1,3,5,21H2
InChIKeyGYLCDKJHQPTMEJ-UHFFFAOYSA-N
XLogP5.22
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.26
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[3-(3-fluoroanilino)cyclohexen-1-yl]aniline?
The IUPAC name of 4-bromo-2-[3-(3-fluoroanilino)cyclohexen-1-yl]aniline (CID 143326419) is 4-bromo-2-[3-(3-fluoroanilino)cyclohexen-1-yl]aniline.
What is the SMILES notation for 4-bromo-2-[3-(3-fluoroanilino)cyclohexen-1-yl]aniline?
The canonical SMILES for 4-bromo-2-[3-(3-fluoroanilino)cyclohexen-1-yl]aniline is Nc1ccc(Br)cc1C1=CC(Nc2cccc(F)c2)CCC1.
What is the InChIKey of 4-bromo-2-[3-(3-fluoroanilino)cyclohexen-1-yl]aniline?
The InChIKey is GYLCDKJHQPTMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrFN2/c19-13-7-8-18(21)17(10-13)12-3-1-5-15(9-12)22-16-6-2-4-14(20)11-16/h2,4,6-11,15,22H,1,3,5,21H2.
What are the key properties of 4-bromo-2-[3-(3-fluoroanilino)cyclohexen-1-yl]aniline?
4-bromo-2-[3-(3-fluoroanilino)cyclohexen-1-yl]aniline has a molecular weight of 361.26 g/mol, XLogP of 5.22, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[3-(3-fluoroanilino)cyclohexen-1-yl]aniline is sourced from PubChem (CID 143326419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).