(1R,4S)-N-[(5-bromo-2-fluorophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine

C17H23BrFN — CID 115400708

IUPAC(1R,4S)-N-[(5-bromo-2-fluorophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
SMILESCC1(C)C(NCc2cc(Br)ccc2F)[C@]2(C)CC[C@H]1C2
InChIInChI=1S/C17H23BrFN/c1-16(2)12-6-7-17(3,9-12)15(16)20-10-11-8-13(18)4-5-14(11)19/h4-5,8,12,15,20H,6-7,9-10H2,1-3H3/t12-,15?,17+/m0/s1
InChIKeyXMRTXYKCABDWDX-CZZJGDGRSA-N
MW340.28 g/mol
LogP4.89
Rot. Bonds3

About (1R,4S)-N-[(5-bromo-2-fluorophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine

(1R,4S)-N-[(5-bromo-2-fluorophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine (PubChem CID 115400708) has the molecular formula C17H23BrFN and a molecular weight of 340.28 g/mol. Its IUPAC name is (1R,4S)-N-[(5-bromo-2-fluorophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound Name(1R,4S)-N-[(5-bromo-2-fluorophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
PubChem CID115400708
Molecular FormulaC17H23BrFN
Molecular Weight340.28 g/mol
Exact Mass339.10
IUPAC Name(1R,4S)-N-[(5-bromo-2-fluorophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
SMILESCC1(C)C(NCc2cc(Br)ccc2F)[C@]2(C)CC[C@H]1C2
InChIInChI=1S/C17H23BrFN/c1-16(2)12-6-7-17(3,9-12)15(16)20-10-11-8-13(18)4-5-14(11)19/h4-5,8,12,15,20H,6-7,9-10H2,1-3H3/t12-,15?,17+/m0/s1
InChIKeyXMRTXYKCABDWDX-CZZJGDGRSA-N
XLogP4.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.28
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1R,4S)-N-[(5-bromo-2-fluorophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine with MolForge

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Related Compounds

(1R,4S)-N-[(3,4-difluorophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 115400732
N-[(5-bromo-2-fluorophenyl)methyl]-2,2-dimethylcyclopropan-1-amine
CID 61221751
(1R,4S)-N-(4-bromo-2-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 115400266
4-bromo-1-N,1-N-dimethyl-2-N-[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzene-1,2-diamine
CID 115400614
(1R,4S)-N-(2-bromo-5-chlorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 115400922
(1R,4S)-N-(5-bromo-2-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 115400729
1-[(5-bromo-2-fluorophenyl)methyl]-4-methylcyclohexan-1-amine
CID 62595059
N-[(5-bromo-2-fluorophenyl)methyl]-4-methylcycloheptan-1-amine
CID 65079881
N-(2,6-difluoro-3-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 82819008
4-bromo-2-sulfanyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
CID 107030768
N-[(2-chloro-6-methoxyphenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 104816003
N-[(5-bromo-2-fluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine
CID 65091603

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-N-[(5-bromo-2-fluorophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The IUPAC name of (1R,4S)-N-[(5-bromo-2-fluorophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine (CID 115400708) is (1R,4S)-N-[(5-bromo-2-fluorophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for (1R,4S)-N-[(5-bromo-2-fluorophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for (1R,4S)-N-[(5-bromo-2-fluorophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine is CC1(C)C(NCc2cc(Br)ccc2F)[C@]2(C)CC[C@H]1C2.
What is the InChIKey of (1R,4S)-N-[(5-bromo-2-fluorophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The InChIKey is XMRTXYKCABDWDX-CZZJGDGRSA-N. The full InChI is InChI=1S/C17H23BrFN/c1-16(2)12-6-7-17(3,9-12)15(16)20-10-11-8-13(18)4-5-14(11)19/h4-5,8,12,15,20H,6-7,9-10H2,1-3H3/t12-,15?,17+/m0/s1.
What are the key properties of (1R,4S)-N-[(5-bromo-2-fluorophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
(1R,4S)-N-[(5-bromo-2-fluorophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine has a molecular weight of 340.28 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-N-[(5-bromo-2-fluorophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 115400708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).