1-bromo-4,6-difluorocyclohexa-2,4-dien-1-amine

C6H6BrF2N — CID 142763961

IUPAC1-bromo-4,6-difluorocyclohexa-2,4-dien-1-amine
SMILESNC1(Br)C=CC(F)=CC1F
InChIInChI=1S/C6H6BrF2N/c7-6(10)2-1-4(8)3-5(6)9/h1-3,5H,10H2
InChIKeyDJPMHWSOEUBWDX-UHFFFAOYSA-N
MW210.02 g/mol
LogP1.80
Rot. Bonds

About 1-bromo-4,6-difluorocyclohexa-2,4-dien-1-amine

1-bromo-4,6-difluorocyclohexa-2,4-dien-1-amine (PubChem CID 142763961) has the molecular formula C6H6BrF2N and a molecular weight of 210.02 g/mol. Its IUPAC name is 1-bromo-4,6-difluorocyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name1-bromo-4,6-difluorocyclohexa-2,4-dien-1-amine
PubChem CID142763961
Molecular FormulaC6H6BrF2N
Molecular Weight210.02 g/mol
Exact Mass208.97
IUPAC Name1-bromo-4,6-difluorocyclohexa-2,4-dien-1-amine
SMILESNC1(Br)C=CC(F)=CC1F
InChIInChI=1S/C6H6BrF2N/c7-6(10)2-1-4(8)3-5(6)9/h1-3,5H,10H2
InChIKeyDJPMHWSOEUBWDX-UHFFFAOYSA-N
XLogP1.80
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.02
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

p-Di-fluoroaniline
CID 21087358
m-Dibromanilin
CID 118978082
p-Dibromanilin
CID 129641340
o-Dibromoaniline
CID 129647189
1-Bromo-2,6-difluorocyclohexa-2,4-dien-1-amine
CID 67117845
6-Bromo-6-fluorocyclohexa-2,4-dien-1-amine
CID 67156955
6-Bromo-2,6-difluorocyclohexa-2,4-dien-1-amine
CID 68731537
6-Bromo-4,6-difluorocyclohexa-2,4-dien-1-amine
CID 69368662
1,5,6-Trifluorocyclohexa-2,4-dien-1-amine
CID 87332778
6-Bromo-2,3,6-trifluorocyclohexa-2,4-dien-1-amine
CID 89723397
5-Bromo-3-fluorocyclohexa-2,4-dien-1-amine
CID 90451178
4-Bromo-4,6-difluorocyclohexa-1,5-dien-1-amine
CID 139710133

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4,6-difluorocyclohexa-2,4-dien-1-amine?
The IUPAC name of 1-bromo-4,6-difluorocyclohexa-2,4-dien-1-amine (CID 142763961) is 1-bromo-4,6-difluorocyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 1-bromo-4,6-difluorocyclohexa-2,4-dien-1-amine?
The canonical SMILES for 1-bromo-4,6-difluorocyclohexa-2,4-dien-1-amine is NC1(Br)C=CC(F)=CC1F.
What is the InChIKey of 1-bromo-4,6-difluorocyclohexa-2,4-dien-1-amine?
The InChIKey is DJPMHWSOEUBWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrF2N/c7-6(10)2-1-4(8)3-5(6)9/h1-3,5H,10H2.
What are the key properties of 1-bromo-4,6-difluorocyclohexa-2,4-dien-1-amine?
1-bromo-4,6-difluorocyclohexa-2,4-dien-1-amine has a molecular weight of 210.02 g/mol, XLogP of 1.80, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4,6-difluorocyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 142763961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).