4-bromo-N-(cyclohex-3-en-1-ylmethyl)-2,6-difluoroaniline

C13H14BrF2N — CID 65470058

IUPAC4-bromo-N-(cyclohex-3-en-1-ylmethyl)-2,6-difluoroaniline
SMILESFc1cc(Br)cc(F)c1NCC1CC=CCC1
InChIInChI=1S/C13H14BrF2N/c14-10-6-11(15)13(12(16)7-10)17-8-9-4-2-1-3-5-9/h1-2,6-7,9,17H,3-5,8H2
InChIKeyLYUNOVPIDDUZEY-UHFFFAOYSA-N
MW302.16 g/mol
LogP4.50
Rot. Bonds3

About 4-bromo-N-(cyclohex-3-en-1-ylmethyl)-2,6-difluoroaniline

4-bromo-N-(cyclohex-3-en-1-ylmethyl)-2,6-difluoroaniline (PubChem CID 65470058) has the molecular formula C13H14BrF2N and a molecular weight of 302.16 g/mol. Its IUPAC name is 4-bromo-N-(cyclohex-3-en-1-ylmethyl)-2,6-difluoroaniline.

Molecular Properties

Compound Name4-bromo-N-(cyclohex-3-en-1-ylmethyl)-2,6-difluoroaniline
PubChem CID65470058
Molecular FormulaC13H14BrF2N
Molecular Weight302.16 g/mol
Exact Mass301.03
IUPAC Name4-bromo-N-(cyclohex-3-en-1-ylmethyl)-2,6-difluoroaniline
SMILESFc1cc(Br)cc(F)c1NCC1CC=CCC1
InChIInChI=1S/C13H14BrF2N/c14-10-6-11(15)13(12(16)7-10)17-8-9-4-2-1-3-5-9/h1-2,6-7,9,17H,3-5,8H2
InChIKeyLYUNOVPIDDUZEY-UHFFFAOYSA-N
XLogP4.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,6-dibromo-N-(cyclohex-3-en-1-ylmethyl)aniline
CID 107597677
1-(4-bromo-2-fluorophenyl)-N-(cyclohex-3-en-1-ylmethyl)ethanamine
CID 82964326
N-(cyclohex-3-en-1-ylmethyl)-4-fluoro-3-methylaniline
CID 62810912
4-bromo-N-(cyclohex-3-en-1-ylmethyl)-3-(trifluoromethyl)aniline
CID 43680365
3-(cyclohex-3-en-1-ylmethylamino)-4-fluorobenzoic acid
CID 43728029
N-(cyclohex-3-en-1-ylmethyl)-4,6-dimethylpyridin-2-amine
CID 115757230
5-bromo-N-(cyclohex-3-en-1-ylmethyl)-1,3-thiazol-2-amine
CID 130641123
methyl 5-(cyclohex-3-en-1-ylmethylamino)-2,4-difluorobenzoate
CID 43731395
5-bromo-N-(cyclohex-3-en-1-ylmethyl)pyrimidin-4-amine
CID 66320647
N-[[(1R)-cyclohex-3-en-1-yl]methyl]-3,5-dimethoxyaniline
CID 28614317
3-bromo-4-(cyclohex-3-en-1-ylmethylamino)benzenesulfonamide
CID 43745614
N-(cyclohex-3-en-1-ylmethyl)-2-methylsulfanylaniline
CID 43683283

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(cyclohex-3-en-1-ylmethyl)-2,6-difluoroaniline?
The IUPAC name of 4-bromo-N-(cyclohex-3-en-1-ylmethyl)-2,6-difluoroaniline (CID 65470058) is 4-bromo-N-(cyclohex-3-en-1-ylmethyl)-2,6-difluoroaniline.
What is the SMILES notation for 4-bromo-N-(cyclohex-3-en-1-ylmethyl)-2,6-difluoroaniline?
The canonical SMILES for 4-bromo-N-(cyclohex-3-en-1-ylmethyl)-2,6-difluoroaniline is Fc1cc(Br)cc(F)c1NCC1CC=CCC1.
What is the InChIKey of 4-bromo-N-(cyclohex-3-en-1-ylmethyl)-2,6-difluoroaniline?
The InChIKey is LYUNOVPIDDUZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF2N/c14-10-6-11(15)13(12(16)7-10)17-8-9-4-2-1-3-5-9/h1-2,6-7,9,17H,3-5,8H2.
What are the key properties of 4-bromo-N-(cyclohex-3-en-1-ylmethyl)-2,6-difluoroaniline?
4-bromo-N-(cyclohex-3-en-1-ylmethyl)-2,6-difluoroaniline has a molecular weight of 302.16 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(cyclohex-3-en-1-ylmethyl)-2,6-difluoroaniline is sourced from PubChem (CID 65470058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).