1-(3-bromo-2,6-difluorophenyl)-2-cycloheptylethanamine

C15H20BrF2N — CID 106944608

IUPAC1-(3-bromo-2,6-difluorophenyl)-2-cycloheptylethanamine
SMILESNC(CC1CCCCCC1)c1c(F)ccc(Br)c1F
InChIInChI=1S/C15H20BrF2N/c16-11-7-8-12(17)14(15(11)18)13(19)9-10-5-3-1-2-4-6-10/h7-8,10,13H,1-6,9,19H2
InChIKeyZGGDQRPNVIFZER-UHFFFAOYSA-N
MW332.23 g/mol
LogP5.09
Rot. Bonds3

About 1-(3-bromo-2,6-difluorophenyl)-2-cycloheptylethanamine

1-(3-bromo-2,6-difluorophenyl)-2-cycloheptylethanamine (PubChem CID 106944608) has the molecular formula C15H20BrF2N and a molecular weight of 332.23 g/mol. Its IUPAC name is 1-(3-bromo-2,6-difluorophenyl)-2-cycloheptylethanamine.

Molecular Properties

Compound Name1-(3-bromo-2,6-difluorophenyl)-2-cycloheptylethanamine
PubChem CID106944608
Molecular FormulaC15H20BrF2N
Molecular Weight332.23 g/mol
Exact Mass331.07
IUPAC Name1-(3-bromo-2,6-difluorophenyl)-2-cycloheptylethanamine
SMILESNC(CC1CCCCCC1)c1c(F)ccc(Br)c1F
InChIInChI=1S/C15H20BrF2N/c16-11-7-8-12(17)14(15(11)18)13(19)9-10-5-3-1-2-4-6-10/h7-8,10,13H,1-6,9,19H2
InChIKeyZGGDQRPNVIFZER-UHFFFAOYSA-N
XLogP5.09
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.23
LogP ≤ 55.09
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

[1-(3-bromo-2,6-difluorophenyl)-2-cyclobutylethyl]hydrazine
CID 106945539
1-(3-bromo-2,6-difluorophenyl)-2-cyclopentylsulfanylethanamine
CID 106942562
1-(3-bromo-4-fluorophenyl)-2-cycloheptylethanamine
CID 114457720
(R)-(3-bromo-2,6-difluorophenyl)-cyclobutylmethanamine
CID 131561213
2-cyclohexyl-1-(2,4,6-trifluorophenyl)ethanamine
CID 43104806
1-(3-bromo-2,6-difluorophenyl)-2-cyclobutyl-N-methylethanamine
CID 106944871
(1S)-1-(2-bromo-6-fluorophenyl)-2-cyclopropylethanamine
CID 131145671
1-(2-bromo-5-chlorophenyl)-2-cyclohexylethanamine
CID 114027016
(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride
CID 171313035
(1R)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride
CID 171313666
1-(4-bromo-2,6-difluorophenyl)-2-cyclobutylethanamine
CID 115863908
(1S)-1-(3-bromo-2,6-difluorophenyl)propan-1-amine;hydrochloride
CID 171224706

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-2-cycloheptylethanamine?
The IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-2-cycloheptylethanamine (CID 106944608) is 1-(3-bromo-2,6-difluorophenyl)-2-cycloheptylethanamine.
What is the SMILES notation for 1-(3-bromo-2,6-difluorophenyl)-2-cycloheptylethanamine?
The canonical SMILES for 1-(3-bromo-2,6-difluorophenyl)-2-cycloheptylethanamine is NC(CC1CCCCCC1)c1c(F)ccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-2,6-difluorophenyl)-2-cycloheptylethanamine?
The InChIKey is ZGGDQRPNVIFZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrF2N/c16-11-7-8-12(17)14(15(11)18)13(19)9-10-5-3-1-2-4-6-10/h7-8,10,13H,1-6,9,19H2.
What are the key properties of 1-(3-bromo-2,6-difluorophenyl)-2-cycloheptylethanamine?
1-(3-bromo-2,6-difluorophenyl)-2-cycloheptylethanamine has a molecular weight of 332.23 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,6-difluorophenyl)-2-cycloheptylethanamine is sourced from PubChem (CID 106944608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).