1-(3-bicyclo[3.1.0]hexanyl)-2-(3-bromo-2,6-difluorophenyl)ethanamine

C14H16BrF2N — CID 106273642

IUPAC1-(3-bicyclo[3.1.0]hexanyl)-2-(3-bromo-2,6-difluorophenyl)ethanamine
SMILESNC(Cc1c(F)ccc(Br)c1F)C1CC2CC2C1
InChIInChI=1S/C14H16BrF2N/c15-11-1-2-12(16)10(14(11)17)6-13(18)9-4-7-3-8(7)5-9/h1-2,7-9,13H,3-6,18H2
InChIKeyNSPKMEXJSFMMLT-UHFFFAOYSA-N
MW316.19 g/mol
LogP3.64
Rot. Bonds3

About 1-(3-bicyclo[3.1.0]hexanyl)-2-(3-bromo-2,6-difluorophenyl)ethanamine

1-(3-bicyclo[3.1.0]hexanyl)-2-(3-bromo-2,6-difluorophenyl)ethanamine (PubChem CID 106273642) has the molecular formula C14H16BrF2N and a molecular weight of 316.19 g/mol. Its IUPAC name is 1-(3-bicyclo[3.1.0]hexanyl)-2-(3-bromo-2,6-difluorophenyl)ethanamine.

Molecular Properties

Compound Name1-(3-bicyclo[3.1.0]hexanyl)-2-(3-bromo-2,6-difluorophenyl)ethanamine
PubChem CID106273642
Molecular FormulaC14H16BrF2N
Molecular Weight316.19 g/mol
Exact Mass315.04
IUPAC Name1-(3-bicyclo[3.1.0]hexanyl)-2-(3-bromo-2,6-difluorophenyl)ethanamine
SMILESNC(Cc1c(F)ccc(Br)c1F)C1CC2CC2C1
InChIInChI=1S/C14H16BrF2N/c15-11-1-2-12(16)10(14(11)17)6-13(18)9-4-7-3-8(7)5-9/h1-2,7-9,13H,3-6,18H2
InChIKeyNSPKMEXJSFMMLT-UHFFFAOYSA-N
XLogP3.64
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 53.64
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

2-(3-bromo-2,6-difluorophenyl)-1-(2-methylcyclopropyl)ethanamine
CID 106267698
2-(3-bromo-2,6-difluorophenyl)-1-(oxolan-2-yl)ethanamine
CID 106267560
2-(3-bromo-2,6-difluorophenyl)-1-(1,4-dioxan-2-yl)ethanamine
CID 114167013
[2-(3-bromo-2,6-difluorophenyl)-1-(3-tricyclo[3.2.1.02,4]octanyl)ethyl]hydrazine
CID 106271705
3-(3-bromo-2,6-difluorophenyl)-2-fluoropropan-1-amine
CID 106273471
2-(3-bromo-2,6-difluorophenyl)-1-(4-chlorophenyl)ethanamine
CID 106266780
2-(3-bromo-2,6-difluorophenyl)-1-(3-bromo-5-fluorophenyl)ethanamine
CID 106267811
2-(3-bromo-2,6-difluorophenyl)-1-(4-bromo-2-fluorophenyl)ethanamine
CID 106268783
4-(3-bromo-2,6-difluorophenyl)-3-methylbutan-1-amine
CID 106273281
1-(3-bromo-2,6-difluorophenyl)-5,5,5-trifluoropentan-2-amine
CID 106268059
1-(3-bromo-2,6-difluorophenyl)-3-ethoxy-3-methylbutan-2-amine
CID 114166303
2-(3-bromo-2,6-difluorophenyl)-1-(5-bromo-2-iodophenyl)ethanamine
CID 106273986

Frequently Asked Questions

What is the IUPAC name of 1-(3-bicyclo[3.1.0]hexanyl)-2-(3-bromo-2,6-difluorophenyl)ethanamine?
The IUPAC name of 1-(3-bicyclo[3.1.0]hexanyl)-2-(3-bromo-2,6-difluorophenyl)ethanamine (CID 106273642) is 1-(3-bicyclo[3.1.0]hexanyl)-2-(3-bromo-2,6-difluorophenyl)ethanamine.
What is the SMILES notation for 1-(3-bicyclo[3.1.0]hexanyl)-2-(3-bromo-2,6-difluorophenyl)ethanamine?
The canonical SMILES for 1-(3-bicyclo[3.1.0]hexanyl)-2-(3-bromo-2,6-difluorophenyl)ethanamine is NC(Cc1c(F)ccc(Br)c1F)C1CC2CC2C1.
What is the InChIKey of 1-(3-bicyclo[3.1.0]hexanyl)-2-(3-bromo-2,6-difluorophenyl)ethanamine?
The InChIKey is NSPKMEXJSFMMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF2N/c15-11-1-2-12(16)10(14(11)17)6-13(18)9-4-7-3-8(7)5-9/h1-2,7-9,13H,3-6,18H2.
What are the key properties of 1-(3-bicyclo[3.1.0]hexanyl)-2-(3-bromo-2,6-difluorophenyl)ethanamine?
1-(3-bicyclo[3.1.0]hexanyl)-2-(3-bromo-2,6-difluorophenyl)ethanamine has a molecular weight of 316.19 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bicyclo[3.1.0]hexanyl)-2-(3-bromo-2,6-difluorophenyl)ethanamine is sourced from PubChem (CID 106273642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).