N-[[2-(3-bromo-2,6-difluorophenyl)cycloheptyl]methyl]propan-2-amine

C17H24BrF2N — CID 106943915

IUPACN-[[2-(3-bromo-2,6-difluorophenyl)cycloheptyl]methyl]propan-2-amine
SMILESCC(C)NCC1CCCCCC1c1c(F)ccc(Br)c1F
InChIInChI=1S/C17H24BrF2N/c1-11(2)21-10-12-6-4-3-5-7-13(12)16-15(19)9-8-14(18)17(16)20/h8-9,11-13,21H,3-7,10H2,1-2H3
InChIKeyNRFDDLJTDBJKFC-UHFFFAOYSA-N
MW360.29 g/mol
LogP5.39
Rot. Bonds4

About N-[[2-(3-bromo-2,6-difluorophenyl)cycloheptyl]methyl]propan-2-amine

N-[[2-(3-bromo-2,6-difluorophenyl)cycloheptyl]methyl]propan-2-amine (PubChem CID 106943915) has the molecular formula C17H24BrF2N and a molecular weight of 360.29 g/mol. Its IUPAC name is N-[[2-(3-bromo-2,6-difluorophenyl)cycloheptyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-(3-bromo-2,6-difluorophenyl)cycloheptyl]methyl]propan-2-amine
PubChem CID106943915
Molecular FormulaC17H24BrF2N
Molecular Weight360.29 g/mol
Exact Mass359.11
IUPAC NameN-[[2-(3-bromo-2,6-difluorophenyl)cycloheptyl]methyl]propan-2-amine
SMILESCC(C)NCC1CCCCCC1c1c(F)ccc(Br)c1F
InChIInChI=1S/C17H24BrF2N/c1-11(2)21-10-12-6-4-3-5-7-13(12)16-15(19)9-8-14(18)17(16)20/h8-9,11-13,21H,3-7,10H2,1-2H3
InChIKeyNRFDDLJTDBJKFC-UHFFFAOYSA-N
XLogP5.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.29
LogP ≤ 55.39
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-[2-(3-bromo-2,6-difluorophenyl)cycloheptyl]-N-methylmethanamine
CID 106943912
N-[[2-(2,6-difluoro-3-methylphenyl)cyclopentyl]methyl]propan-2-amine
CID 82827778
1-[2-(3-bromo-2,6-difluorophenyl)cyclobutyl]-N-methylmethanamine
CID 106943885
N-[[2-(4-bromo-3-chloro-2-fluorophenyl)cyclohexyl]methyl]propan-2-amine
CID 106763841
N-[[2-(2,5-difluorophenyl)cycloheptyl]methyl]propan-2-amine
CID 81025099
1-[2-(2,6-difluoro-3-methylphenyl)cycloheptyl]-N-methylmethanamine
CID 82828592
N-[[2-(2,6-difluoro-3-methylphenyl)cyclohexyl]methyl]-2-methylpropan-1-amine
CID 82805177
N-[[2-(2,3-difluoro-4-methylphenyl)cyclohexyl]methyl]propan-2-amine
CID 107514752
N-[[2-(2,5-dichlorophenyl)cycloheptyl]methyl]propan-2-amine
CID 81025808
2-(3-bromo-2,6-difluorophenyl)cycloheptane-1-carboxylic acid
CID 106943848
N-[[2-(2-fluoro-3-methoxyphenyl)cycloheptyl]methyl]propan-2-amine
CID 82791684
N-[[2-(2,5-dichlorophenyl)cyclohexyl]methyl]propan-2-amine
CID 81024095

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-bromo-2,6-difluorophenyl)cycloheptyl]methyl]propan-2-amine?
The IUPAC name of N-[[2-(3-bromo-2,6-difluorophenyl)cycloheptyl]methyl]propan-2-amine (CID 106943915) is N-[[2-(3-bromo-2,6-difluorophenyl)cycloheptyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-(3-bromo-2,6-difluorophenyl)cycloheptyl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-(3-bromo-2,6-difluorophenyl)cycloheptyl]methyl]propan-2-amine is CC(C)NCC1CCCCCC1c1c(F)ccc(Br)c1F.
What is the InChIKey of N-[[2-(3-bromo-2,6-difluorophenyl)cycloheptyl]methyl]propan-2-amine?
The InChIKey is NRFDDLJTDBJKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrF2N/c1-11(2)21-10-12-6-4-3-5-7-13(12)16-15(19)9-8-14(18)17(16)20/h8-9,11-13,21H,3-7,10H2,1-2H3.
What are the key properties of N-[[2-(3-bromo-2,6-difluorophenyl)cycloheptyl]methyl]propan-2-amine?
N-[[2-(3-bromo-2,6-difluorophenyl)cycloheptyl]methyl]propan-2-amine has a molecular weight of 360.29 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-bromo-2,6-difluorophenyl)cycloheptyl]methyl]propan-2-amine is sourced from PubChem (CID 106943915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).