1-(4-bromo-2,5-difluorophenyl)-2-(1-methoxycyclobutyl)-N-methylethanamine

C14H18BrF2NO — CID 103556380

IUPAC1-(4-bromo-2,5-difluorophenyl)-2-(1-methoxycyclobutyl)-N-methylethanamine
SMILESCNC(CC1(OC)CCC1)c1cc(F)c(Br)cc1F
InChIInChI=1S/C14H18BrF2NO/c1-18-13(8-14(19-2)4-3-5-14)9-6-12(17)10(15)7-11(9)16/h6-7,13,18H,3-5,8H2,1-2H3
InChIKeyQFDFYAYQISOPOL-UHFFFAOYSA-N
MW334.20 g/mol
LogP3.95
Rot. Bonds5

About 1-(4-bromo-2,5-difluorophenyl)-2-(1-methoxycyclobutyl)-N-methylethanamine

1-(4-bromo-2,5-difluorophenyl)-2-(1-methoxycyclobutyl)-N-methylethanamine (PubChem CID 103556380) has the molecular formula C14H18BrF2NO and a molecular weight of 334.20 g/mol. Its IUPAC name is 1-(4-bromo-2,5-difluorophenyl)-2-(1-methoxycyclobutyl)-N-methylethanamine.

Molecular Properties

Compound Name1-(4-bromo-2,5-difluorophenyl)-2-(1-methoxycyclobutyl)-N-methylethanamine
PubChem CID103556380
Molecular FormulaC14H18BrF2NO
Molecular Weight334.20 g/mol
Exact Mass333.05
IUPAC Name1-(4-bromo-2,5-difluorophenyl)-2-(1-methoxycyclobutyl)-N-methylethanamine
SMILESCNC(CC1(OC)CCC1)c1cc(F)c(Br)cc1F
InChIInChI=1S/C14H18BrF2NO/c1-18-13(8-14(19-2)4-3-5-14)9-6-12(17)10(15)7-11(9)16/h6-7,13,18H,3-5,8H2,1-2H3
InChIKeyQFDFYAYQISOPOL-UHFFFAOYSA-N
XLogP3.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-bromo-2,5-difluorophenyl)-2-(1-methoxycyclobutyl)ethyl]propan-1-amine
CID 103556382
2-(1-methoxycyclobutyl)-N-methyl-1-(2,4,6-trifluorophenyl)ethanamine
CID 103556168
1-(2,5-dibromophenyl)-2-(1-methoxycyclobutyl)-N-methylethanamine
CID 103556161
1-(2-bromo-4,5-dimethoxyphenyl)-2-(1-methoxycyclobutyl)-N-methylethanamine
CID 103556182
1-(2-chloro-4-fluoro-5-methylphenyl)-2-(1-methoxycyclobutyl)-N-methylethanamine
CID 103556454
1-(2,5-dimethylthiophen-3-yl)-2-(1-methoxycyclobutyl)-N-methylethanamine
CID 103556185
2-(1-methoxycyclobutyl)-1-(4-methoxy-2-methylphenyl)-N-methylethanamine
CID 103556166
1-bromo-5-[1-chloro-2-(1-methoxycyclobutyl)ethyl]-2-fluoro-4-methoxybenzene
CID 103557900
1-(3-chlorophenyl)-2-(1-methoxycyclobutyl)-N-methylethanamine
CID 103559094
1-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-2-fluoro-4-methoxybenzene
CID 103557775
1-(5-bromo-2-fluorophenyl)-3-(1-methoxycyclobutyl)-N-methylpropan-2-amine
CID 103559180
2-(1-methoxycyclobutyl)-N-methyl-1-(4-propan-2-ylphenyl)ethanamine
CID 103556298

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,5-difluorophenyl)-2-(1-methoxycyclobutyl)-N-methylethanamine?
The IUPAC name of 1-(4-bromo-2,5-difluorophenyl)-2-(1-methoxycyclobutyl)-N-methylethanamine (CID 103556380) is 1-(4-bromo-2,5-difluorophenyl)-2-(1-methoxycyclobutyl)-N-methylethanamine.
What is the SMILES notation for 1-(4-bromo-2,5-difluorophenyl)-2-(1-methoxycyclobutyl)-N-methylethanamine?
The canonical SMILES for 1-(4-bromo-2,5-difluorophenyl)-2-(1-methoxycyclobutyl)-N-methylethanamine is CNC(CC1(OC)CCC1)c1cc(F)c(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2,5-difluorophenyl)-2-(1-methoxycyclobutyl)-N-methylethanamine?
The InChIKey is QFDFYAYQISOPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF2NO/c1-18-13(8-14(19-2)4-3-5-14)9-6-12(17)10(15)7-11(9)16/h6-7,13,18H,3-5,8H2,1-2H3.
What are the key properties of 1-(4-bromo-2,5-difluorophenyl)-2-(1-methoxycyclobutyl)-N-methylethanamine?
1-(4-bromo-2,5-difluorophenyl)-2-(1-methoxycyclobutyl)-N-methylethanamine has a molecular weight of 334.20 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,5-difluorophenyl)-2-(1-methoxycyclobutyl)-N-methylethanamine is sourced from PubChem (CID 103556380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).