N-[2-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine

C15H18BrF2N — CID 106271907

IUPACN-[2-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine
SMILESC=CC(C)(CNC1CC1)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C15H18BrF2N/c1-3-15(2,9-19-10-4-5-10)8-11-13(17)7-6-12(16)14(11)18/h3,6-7,10,19H,1,4-5,8-9H2,2H3
InChIKeyUHMYBQPXFNWGDO-UHFFFAOYSA-N
MW330.22 g/mol
LogP4.21
Rot. Bonds6

About N-[2-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine

N-[2-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine (PubChem CID 106271907) has the molecular formula C15H18BrF2N and a molecular weight of 330.22 g/mol. Its IUPAC name is N-[2-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine.

Molecular Properties

Compound NameN-[2-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine
PubChem CID106271907
Molecular FormulaC15H18BrF2N
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC NameN-[2-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine
SMILESC=CC(C)(CNC1CC1)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C15H18BrF2N/c1-3-15(2,9-19-10-4-5-10)8-11-13(17)7-6-12(16)14(11)18/h3,6-7,10,19H,1,4-5,8-9H2,2H3
InChIKeyUHMYBQPXFNWGDO-UHFFFAOYSA-N
XLogP4.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3-bromo-2,6-difluorophenyl)-2-cyclopropyl-2-methylpropyl]cyclopropanamine
CID 106271813
N-[2-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylbutyl]cyclopropanamine
CID 106271457
N-[2-[(2-bromo-5-methoxyphenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine
CID 102641215
N-[2-[(5-bromo-2-pyridinyl)methyl]-2-methylbut-3-enyl]cyclopropanamine
CID 102641258
1-(3-bromo-2,6-difluorophenyl)-3-cyclobutyl-2-methylpropan-2-ol
CID 106265631
N-[2-(furan-3-ylmethyl)-2-methylbut-3-enyl]cyclopropanamine
CID 102641139
N-[2-[(5-bromo-2-methoxyphenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine
CID 102641210
N-[2-[(5-bromo-3-pyridinyl)methyl]-2-methylbut-3-enyl]cyclopropanamine
CID 102641151
3-(3-bromo-2,6-difluorophenyl)-N-tert-butyl-2,2-dimethylpropan-1-amine
CID 106271326
N-[2-[(3-bromo-2,6-difluorophenyl)methyl]-3-methylbutyl]cyclopropanamine
CID 106271110
2-[2-(bromomethyl)-2-methylbut-3-enyl]-1,3-difluorobenzene
CID 102642184
1-(3-bromo-2,6-difluorophenyl)-3-(ethylamino)-2-methylpropan-2-ol
CID 106273667

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine?
The IUPAC name of N-[2-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine (CID 106271907) is N-[2-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine.
What is the SMILES notation for N-[2-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine?
The canonical SMILES for N-[2-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine is C=CC(C)(CNC1CC1)Cc1c(F)ccc(Br)c1F.
What is the InChIKey of N-[2-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine?
The InChIKey is UHMYBQPXFNWGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrF2N/c1-3-15(2,9-19-10-4-5-10)8-11-13(17)7-6-12(16)14(11)18/h3,6-7,10,19H,1,4-5,8-9H2,2H3.
What are the key properties of N-[2-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine?
N-[2-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine has a molecular weight of 330.22 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine is sourced from PubChem (CID 106271907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).