N-[3-(3-bromo-2,6-difluorophenyl)-2-cyclopropyl-2-methylpropyl]cyclopropanamine

C16H20BrF2N — CID 106271813

IUPACN-[3-(3-bromo-2,6-difluorophenyl)-2-cyclopropyl-2-methylpropyl]cyclopropanamine
SMILESCC(CNC1CC1)(Cc1c(F)ccc(Br)c1F)C1CC1
InChIInChI=1S/C16H20BrF2N/c1-16(10-2-3-10,9-20-11-4-5-11)8-12-14(18)7-6-13(17)15(12)19/h6-7,10-11,20H,2-5,8-9H2,1H3
InChIKeySFKLGZOMJBJIGC-UHFFFAOYSA-N
MW344.24 g/mol
LogP4.44
Rot. Bonds6

About N-[3-(3-bromo-2,6-difluorophenyl)-2-cyclopropyl-2-methylpropyl]cyclopropanamine

N-[3-(3-bromo-2,6-difluorophenyl)-2-cyclopropyl-2-methylpropyl]cyclopropanamine (PubChem CID 106271813) has the molecular formula C16H20BrF2N and a molecular weight of 344.24 g/mol. Its IUPAC name is N-[3-(3-bromo-2,6-difluorophenyl)-2-cyclopropyl-2-methylpropyl]cyclopropanamine.

Molecular Properties

Compound NameN-[3-(3-bromo-2,6-difluorophenyl)-2-cyclopropyl-2-methylpropyl]cyclopropanamine
PubChem CID106271813
Molecular FormulaC16H20BrF2N
Molecular Weight344.24 g/mol
Exact Mass343.07
IUPAC NameN-[3-(3-bromo-2,6-difluorophenyl)-2-cyclopropyl-2-methylpropyl]cyclopropanamine
SMILESCC(CNC1CC1)(Cc1c(F)ccc(Br)c1F)C1CC1
InChIInChI=1S/C16H20BrF2N/c1-16(10-2-3-10,9-20-11-4-5-11)8-12-14(18)7-6-13(17)15(12)19/h6-7,10-11,20H,2-5,8-9H2,1H3
InChIKeySFKLGZOMJBJIGC-UHFFFAOYSA-N
XLogP4.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.24
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylbutyl]cyclopropanamine
CID 106271457
N-[2-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine
CID 106271907
N-[3-(2-bromo-5-methoxyphenyl)-2-cyclopropyl-2-methylpropyl]cyclopropanamine
CID 83159794
N-[3-(4-bromophenyl)-2-cyclopropyl-2-methylpropyl]cyclopropanamine
CID 83160159
N-[3-(3-chloro-2-fluorophenyl)-2-cyclopropyl-2-methylpropyl]cyclopropanamine
CID 102859235
1-(3-bromo-2,6-difluorophenyl)-3-cyclobutyl-2-methylpropan-2-ol
CID 106265631
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
1-[(3-bromo-2,6-difluorophenyl)methyl]-4-tert-butylcyclohexan-1-amine
CID 106265793
N-(2-cyclopropyl-2-methyl-3-thiophen-2-ylpropyl)cyclopropanamine
CID 83159341
1-(3-bromo-2,6-difluorophenyl)-3-(ethylamino)-2-methylpropan-2-ol
CID 106273667
3-(3-bromo-4-fluorophenyl)-2-cyclopropyl-N-ethyl-2-methylpropan-1-amine
CID 83148247

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-bromo-2,6-difluorophenyl)-2-cyclopropyl-2-methylpropyl]cyclopropanamine?
The IUPAC name of N-[3-(3-bromo-2,6-difluorophenyl)-2-cyclopropyl-2-methylpropyl]cyclopropanamine (CID 106271813) is N-[3-(3-bromo-2,6-difluorophenyl)-2-cyclopropyl-2-methylpropyl]cyclopropanamine.
What is the SMILES notation for N-[3-(3-bromo-2,6-difluorophenyl)-2-cyclopropyl-2-methylpropyl]cyclopropanamine?
The canonical SMILES for N-[3-(3-bromo-2,6-difluorophenyl)-2-cyclopropyl-2-methylpropyl]cyclopropanamine is CC(CNC1CC1)(Cc1c(F)ccc(Br)c1F)C1CC1.
What is the InChIKey of N-[3-(3-bromo-2,6-difluorophenyl)-2-cyclopropyl-2-methylpropyl]cyclopropanamine?
The InChIKey is SFKLGZOMJBJIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrF2N/c1-16(10-2-3-10,9-20-11-4-5-11)8-12-14(18)7-6-13(17)15(12)19/h6-7,10-11,20H,2-5,8-9H2,1H3.
What are the key properties of N-[3-(3-bromo-2,6-difluorophenyl)-2-cyclopropyl-2-methylpropyl]cyclopropanamine?
N-[3-(3-bromo-2,6-difluorophenyl)-2-cyclopropyl-2-methylpropyl]cyclopropanamine has a molecular weight of 344.24 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-bromo-2,6-difluorophenyl)-2-cyclopropyl-2-methylpropyl]cyclopropanamine is sourced from PubChem (CID 106271813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).