N-[(4-bromo-2-fluorophenyl)methyl]-N'-cyclopropylethane-1,2-diamine

C12H16BrFN2 — CID 115619711

IUPACN-[(4-bromo-2-fluorophenyl)methyl]-N'-cyclopropylethane-1,2-diamine
SMILESFc1cc(Br)ccc1CNCCNC1CC1
InChIInChI=1S/C12H16BrFN2/c13-10-2-1-9(12(14)7-10)8-15-5-6-16-11-3-4-11/h1-2,7,11,15-16H,3-6,8H2
InChIKeyJONUILWKCHCGPY-UHFFFAOYSA-N
MW287.18 g/mol
LogP2.43
Rot. Bonds6

About N-[(4-bromo-2-fluorophenyl)methyl]-N'-cyclopropylethane-1,2-diamine

N-[(4-bromo-2-fluorophenyl)methyl]-N'-cyclopropylethane-1,2-diamine (PubChem CID 115619711) has the molecular formula C12H16BrFN2 and a molecular weight of 287.18 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)methyl]-N'-cyclopropylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)methyl]-N'-cyclopropylethane-1,2-diamine
PubChem CID115619711
Molecular FormulaC12H16BrFN2
Molecular Weight287.18 g/mol
Exact Mass286.05
IUPAC NameN-[(4-bromo-2-fluorophenyl)methyl]-N'-cyclopropylethane-1,2-diamine
SMILESFc1cc(Br)ccc1CNCCNC1CC1
InChIInChI=1S/C12H16BrFN2/c13-10-2-1-9(12(14)7-10)8-15-5-6-16-11-3-4-11/h1-2,7,11,15-16H,3-6,8H2
InChIKeyJONUILWKCHCGPY-UHFFFAOYSA-N
XLogP2.43
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.18
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropylmethanamine
CID 43364189
N-[4-(4-bromo-2-fluorophenyl)-3,3-dimethylbutyl]cyclopropanamine
CID 81023434
1-[4-[(4-bromo-2-fluorophenyl)methylamino]piperidin-1-yl]ethanone
CID 43224288
N-[(4-chloro-2,5-difluorophenyl)methyl]-N'-cyclopropylethane-1,2-diamine
CID 113405315
N-[(4-bromo-2-fluorophenyl)methyl]-3-fluoropropan-1-amine
CID 115733054
N-[3-(4-bromo-2-fluorophenyl)-2-cyclopentylpropyl]cyclopropanamine
CID 115926774
N-[(4-bromo-2-fluorophenyl)methyl]-3-ethoxypropan-1-amine
CID 43242817
N-[(4-bromo-2-fluorophenyl)methyl]ethanamine;ethane
CID 143672674
N-[(4-bromo-2-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54904757
N-[(2-bromofuran-3-yl)methyl]-N'-cyclopropylethane-1,2-diamine
CID 106852032
N-[(4-bromo-2-fluorophenyl)methyl]-3-methylcyclohexan-1-amine
CID 43317429
N-[(4-bromo-2-fluorophenyl)methyl]-2,2-dimethylcyclopropan-1-amine
CID 61222285

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-N'-cyclopropylethane-1,2-diamine?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-N'-cyclopropylethane-1,2-diamine (CID 115619711) is N-[(4-bromo-2-fluorophenyl)methyl]-N'-cyclopropylethane-1,2-diamine.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)methyl]-N'-cyclopropylethane-1,2-diamine?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)methyl]-N'-cyclopropylethane-1,2-diamine is Fc1cc(Br)ccc1CNCCNC1CC1.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)methyl]-N'-cyclopropylethane-1,2-diamine?
The InChIKey is JONUILWKCHCGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2/c13-10-2-1-9(12(14)7-10)8-15-5-6-16-11-3-4-11/h1-2,7,11,15-16H,3-6,8H2.
What are the key properties of N-[(4-bromo-2-fluorophenyl)methyl]-N'-cyclopropylethane-1,2-diamine?
N-[(4-bromo-2-fluorophenyl)methyl]-N'-cyclopropylethane-1,2-diamine has a molecular weight of 287.18 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-fluorophenyl)methyl]-N'-cyclopropylethane-1,2-diamine is sourced from PubChem (CID 115619711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).