4-[(2-bromo-4-fluorophenyl)methyl]cyclohex-3-en-1-amine

C13H15BrFN — CID 83261455

IUPAC4-[(2-bromo-4-fluorophenyl)methyl]cyclohex-3-en-1-amine
SMILESNC1CC=C(Cc2ccc(F)cc2Br)CC1
InChIInChI=1S/C13H15BrFN/c14-13-8-11(15)4-3-10(13)7-9-1-5-12(16)6-2-9/h1,3-4,8,12H,2,5-7,16H2
InChIKeyPXDLXDRRRACPQK-UHFFFAOYSA-N
MW284.17 g/mol
LogP3.57
Rot. Bonds2

About 4-[(2-bromo-4-fluorophenyl)methyl]cyclohex-3-en-1-amine

4-[(2-bromo-4-fluorophenyl)methyl]cyclohex-3-en-1-amine (PubChem CID 83261455) has the molecular formula C13H15BrFN and a molecular weight of 284.17 g/mol. Its IUPAC name is 4-[(2-bromo-4-fluorophenyl)methyl]cyclohex-3-en-1-amine.

Molecular Properties

Compound Name4-[(2-bromo-4-fluorophenyl)methyl]cyclohex-3-en-1-amine
PubChem CID83261455
Molecular FormulaC13H15BrFN
Molecular Weight284.17 g/mol
Exact Mass283.04
IUPAC Name4-[(2-bromo-4-fluorophenyl)methyl]cyclohex-3-en-1-amine
SMILESNC1CC=C(Cc2ccc(F)cc2Br)CC1
InChIInChI=1S/C13H15BrFN/c14-13-8-11(15)4-3-10(13)7-9-1-5-12(16)6-2-9/h1,3-4,8,12H,2,5-7,16H2
InChIKeyPXDLXDRRRACPQK-UHFFFAOYSA-N
XLogP3.57
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.17
LogP ≤ 53.57
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

4-[(2-bromo-5-fluorophenyl)methyl]cyclohex-3-en-1-amine
CID 83261454
2-bromo-1-[(3-chlorocyclopenten-1-yl)methyl]-4-fluorobenzene
CID 65176426
2-bromo-1-(cyclopropylmethyl)-4-fluorobenzene
CID 165123188
3-[(2,4-difluorophenyl)methyl]cyclopent-2-en-1-amine
CID 65174290
2-[(2-bromo-4-fluorophenyl)methyl]cyclohexan-1-amine
CID 61382402
cyclopropylmethyl 2-(2-bromo-4-fluorophenyl)acetate
CID 86801392
1-(2-bromo-4-fluorophenyl)-3-cyclopentylpropan-2-amine
CID 115843237
3-[(2-bromo-4-fluorophenyl)methyl]-5-fluoro-2-methylaniline
CID 154647942
2-[(2-bromo-5-fluorophenyl)methyl]cyclobutan-1-amine
CID 81015031
1-(3-aminopyrrolidin-1-yl)-2-(2-bromo-4-fluorophenyl)ethanone;hydrochloride
CID 170456758
1-[(2-bromo-4-fluorophenyl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-amine
CID 63407519
1-[(2-bromo-4-fluorophenyl)methyl]-3-methylcyclopentan-1-amine
CID 64514094

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-4-fluorophenyl)methyl]cyclohex-3-en-1-amine?
The IUPAC name of 4-[(2-bromo-4-fluorophenyl)methyl]cyclohex-3-en-1-amine (CID 83261455) is 4-[(2-bromo-4-fluorophenyl)methyl]cyclohex-3-en-1-amine.
What is the SMILES notation for 4-[(2-bromo-4-fluorophenyl)methyl]cyclohex-3-en-1-amine?
The canonical SMILES for 4-[(2-bromo-4-fluorophenyl)methyl]cyclohex-3-en-1-amine is NC1CC=C(Cc2ccc(F)cc2Br)CC1.
What is the InChIKey of 4-[(2-bromo-4-fluorophenyl)methyl]cyclohex-3-en-1-amine?
The InChIKey is PXDLXDRRRACPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN/c14-13-8-11(15)4-3-10(13)7-9-1-5-12(16)6-2-9/h1,3-4,8,12H,2,5-7,16H2.
What are the key properties of 4-[(2-bromo-4-fluorophenyl)methyl]cyclohex-3-en-1-amine?
4-[(2-bromo-4-fluorophenyl)methyl]cyclohex-3-en-1-amine has a molecular weight of 284.17 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-4-fluorophenyl)methyl]cyclohex-3-en-1-amine is sourced from PubChem (CID 83261455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).