N-[(5-bromo-2-fluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine

C17H25BrFN — CID 65091603

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine
SMILESCC(C)C1CCCC(NCc2cc(Br)ccc2F)CC1
InChIInChI=1S/C17H25BrFN/c1-12(2)13-4-3-5-16(8-6-13)20-11-14-10-15(18)7-9-17(14)19/h7,9-10,12-13,16,20H,3-6,8,11H2,1-2H3
InChIKeyHECASFQWJAKHAG-UHFFFAOYSA-N
MW342.30 g/mol
LogP5.28
Rot. Bonds4

About N-[(5-bromo-2-fluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine

N-[(5-bromo-2-fluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine (PubChem CID 65091603) has the molecular formula C17H25BrFN and a molecular weight of 342.30 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine
PubChem CID65091603
Molecular FormulaC17H25BrFN
Molecular Weight342.30 g/mol
Exact Mass341.12
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine
SMILESCC(C)C1CCCC(NCc2cc(Br)ccc2F)CC1
InChIInChI=1S/C17H25BrFN/c1-12(2)13-4-3-5-16(8-6-13)20-11-14-10-15(18)7-9-17(14)19/h7,9-10,12-13,16,20H,3-6,8,11H2,1-2H3
InChIKeyHECASFQWJAKHAG-UHFFFAOYSA-N
XLogP5.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.30
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(5-bromo-2-fluorophenyl)methyl]-4-methylcycloheptan-1-amine
CID 65079881
N-[(2,4-difluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine
CID 65091712
N-[(3,4-difluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine
CID 65091754
N-[(5-bromo-2-fluorophenyl)methyl]-1-methylazepan-4-amine
CID 65070645
N-[3-(5-bromo-2-fluorophenyl)-2-methylpropyl]cyclopropanamine
CID 62528286
N-[(2,5-dibromophenyl)methyl]cyclobutanamine
CID 130682714
N-[(5-bromo-2-chlorophenyl)methyl]cyclobutanamine
CID 103793012
N-[(5-bromo-2-fluorophenyl)methyl]-1-oxothian-4-amine
CID 54981395
N-(4-bromo-2-ethylphenyl)-4-propan-2-ylcycloheptan-1-amine
CID 81292475
2-[4-[(5-bromo-2-fluorophenyl)methylamino]piperidin-1-yl]cyclopentan-1-ol
CID 75383943
N-[(5-bromo-2-fluorophenyl)methyl]-2,2-dimethylcyclopropan-1-amine
CID 61221751
4-bromo-N-cyclobutyl-2-[(cyclopropylamino)methyl]-N-methylaniline
CID 114061823

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine (CID 65091603) is N-[(5-bromo-2-fluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine is CC(C)C1CCCC(NCc2cc(Br)ccc2F)CC1.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine?
The InChIKey is HECASFQWJAKHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrFN/c1-12(2)13-4-3-5-16(8-6-13)20-11-14-10-15(18)7-9-17(14)19/h7,9-10,12-13,16,20H,3-6,8,11H2,1-2H3.
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine?
N-[(5-bromo-2-fluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine has a molecular weight of 342.30 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine is sourced from PubChem (CID 65091603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).