4-bromo-N-(2-fluoroethyl)-N-methylcyclohexa-1,3-dien-1-amine

C9H13BrFN — CID 163884437

IUPAC4-bromo-N-(2-fluoroethyl)-N-methylcyclohexa-1,3-dien-1-amine
SMILESCN(CCF)C1=CC=C(Br)CC1
InChIInChI=1S/C9H13BrFN/c1-12(7-6-11)9-4-2-8(10)3-5-9/h2,4H,3,5-7H2,1H3
InChIKeyPWCVWTHIFUWYOA-UHFFFAOYSA-N
MW234.11 g/mol
LogP2.84
Rot. Bonds3

About 4-bromo-N-(2-fluoroethyl)-N-methylcyclohexa-1,3-dien-1-amine

4-bromo-N-(2-fluoroethyl)-N-methylcyclohexa-1,3-dien-1-amine (PubChem CID 163884437) has the molecular formula C9H13BrFN and a molecular weight of 234.11 g/mol. Its IUPAC name is 4-bromo-N-(2-fluoroethyl)-N-methylcyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name4-bromo-N-(2-fluoroethyl)-N-methylcyclohexa-1,3-dien-1-amine
PubChem CID163884437
Molecular FormulaC9H13BrFN
Molecular Weight234.11 g/mol
Exact Mass233.02
IUPAC Name4-bromo-N-(2-fluoroethyl)-N-methylcyclohexa-1,3-dien-1-amine
SMILESCN(CCF)C1=CC=C(Br)CC1
InChIInChI=1S/C9H13BrFN/c1-12(7-6-11)9-4-2-8(10)3-5-9/h2,4H,3,5-7H2,1H3
InChIKeyPWCVWTHIFUWYOA-UHFFFAOYSA-N
XLogP2.84
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.11
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-bromo-N-(2,2-difluoroethyl)-N-methylhepta-3,5-dien-3-amine
CID 123486641
4-fluoro-N-methyl-N-propylcyclohexa-1,3-dien-1-amine
CID 143106653
4-bromo-N,N-dimethylcyclohexa-1,3-dien-1-amine
CID 142309024
1-(4-Bromocyclohexa-1,3-dien-1-yl)pyrrolidine
CID 142367499
5-bromo-N,N-diethylcyclohexa-1,5-dien-1-amine
CID 163458658
1-(5-Bromocyclohexa-1,5-dien-1-yl)pyrrolidine
CID 173233295

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-fluoroethyl)-N-methylcyclohexa-1,3-dien-1-amine?
The IUPAC name of 4-bromo-N-(2-fluoroethyl)-N-methylcyclohexa-1,3-dien-1-amine (CID 163884437) is 4-bromo-N-(2-fluoroethyl)-N-methylcyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 4-bromo-N-(2-fluoroethyl)-N-methylcyclohexa-1,3-dien-1-amine?
The canonical SMILES for 4-bromo-N-(2-fluoroethyl)-N-methylcyclohexa-1,3-dien-1-amine is CN(CCF)C1=CC=C(Br)CC1.
What is the InChIKey of 4-bromo-N-(2-fluoroethyl)-N-methylcyclohexa-1,3-dien-1-amine?
The InChIKey is PWCVWTHIFUWYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrFN/c1-12(7-6-11)9-4-2-8(10)3-5-9/h2,4H,3,5-7H2,1H3.
What are the key properties of 4-bromo-N-(2-fluoroethyl)-N-methylcyclohexa-1,3-dien-1-amine?
4-bromo-N-(2-fluoroethyl)-N-methylcyclohexa-1,3-dien-1-amine has a molecular weight of 234.11 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-fluoroethyl)-N-methylcyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 163884437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).