N-[[3-(5-bromo-2,3-difluorophenoxy)phenyl]methyl]cyclopropanamine

C16H14BrF2NO — CID 107100596

IUPACN-[[3-(5-bromo-2,3-difluorophenoxy)phenyl]methyl]cyclopropanamine
SMILESFc1cc(Br)cc(Oc2cccc(CNC3CC3)c2)c1F
InChIInChI=1S/C16H14BrF2NO/c17-11-7-14(18)16(19)15(8-11)21-13-3-1-2-10(6-13)9-20-12-4-5-12/h1-3,6-8,12,20H,4-5,9H2
InChIKeyPKCQSUAVRJRTRM-UHFFFAOYSA-N
MW354.19 g/mol
LogP4.77
Rot. Bonds5

About N-[[3-(5-bromo-2,3-difluorophenoxy)phenyl]methyl]cyclopropanamine

N-[[3-(5-bromo-2,3-difluorophenoxy)phenyl]methyl]cyclopropanamine (PubChem CID 107100596) has the molecular formula C16H14BrF2NO and a molecular weight of 354.19 g/mol. Its IUPAC name is N-[[3-(5-bromo-2,3-difluorophenoxy)phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-(5-bromo-2,3-difluorophenoxy)phenyl]methyl]cyclopropanamine
PubChem CID107100596
Molecular FormulaC16H14BrF2NO
Molecular Weight354.19 g/mol
Exact Mass353.02
IUPAC NameN-[[3-(5-bromo-2,3-difluorophenoxy)phenyl]methyl]cyclopropanamine
SMILESFc1cc(Br)cc(Oc2cccc(CNC3CC3)c2)c1F
InChIInChI=1S/C16H14BrF2NO/c17-11-7-14(18)16(19)15(8-11)21-13-3-1-2-10(6-13)9-20-12-4-5-12/h1-3,6-8,12,20H,4-5,9H2
InChIKeyPKCQSUAVRJRTRM-UHFFFAOYSA-N
XLogP4.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 54.77
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-[[3-(3-bromo-5-fluorophenoxy)phenyl]methyl]cyclopropanamine
CID 81331912
N-[[3-(2-fluoro-5-methylphenoxy)phenyl]methyl]cyclopropanamine
CID 64855234
N-[[3-(2,4-dichlorophenoxy)phenyl]methyl]cyclopropanamine
CID 63941329
4-[3-[(cyclopropylamino)methyl]phenoxy]aniline
CID 116996638
N-[[3-fluoro-4-(3-iodophenoxy)phenyl]methyl]cyclopropanamine
CID 43283686
N-[[5-[(5-bromo-2,3-difluorophenoxy)methyl]furan-3-yl]methyl]cyclopropanamine
CID 107101510
N-[(3-fluoro-4-phenoxyphenyl)methyl]cyclopropanamine
CID 43283191
N-[2-(5-bromo-2,3-difluorophenoxy)ethyl]cyclopropanamine
CID 107100647
N-[[3-(3,4,5-trifluorophenyl)phenyl]methyl]cyclopropanamine
CID 61239688
N-[[3-(3-bromo-2-fluorophenyl)phenyl]methyl]cyclopropanamine
CID 106646457
N-[(3-cyclopropyloxyphenyl)methyl]cyclopropanamine
CID 114521707
N-[[3-(3-chlorophenoxy)-5-fluorophenyl]methyl]cyclopropanamine
CID 106533350

Frequently Asked Questions

What is the IUPAC name of N-[[3-(5-bromo-2,3-difluorophenoxy)phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-(5-bromo-2,3-difluorophenoxy)phenyl]methyl]cyclopropanamine (CID 107100596) is N-[[3-(5-bromo-2,3-difluorophenoxy)phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-(5-bromo-2,3-difluorophenoxy)phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-(5-bromo-2,3-difluorophenoxy)phenyl]methyl]cyclopropanamine is Fc1cc(Br)cc(Oc2cccc(CNC3CC3)c2)c1F.
What is the InChIKey of N-[[3-(5-bromo-2,3-difluorophenoxy)phenyl]methyl]cyclopropanamine?
The InChIKey is PKCQSUAVRJRTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF2NO/c17-11-7-14(18)16(19)15(8-11)21-13-3-1-2-10(6-13)9-20-12-4-5-12/h1-3,6-8,12,20H,4-5,9H2.
What are the key properties of N-[[3-(5-bromo-2,3-difluorophenoxy)phenyl]methyl]cyclopropanamine?
N-[[3-(5-bromo-2,3-difluorophenoxy)phenyl]methyl]cyclopropanamine has a molecular weight of 354.19 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(5-bromo-2,3-difluorophenoxy)phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 107100596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).