2-bicyclo[2.2.1]heptanyl-(4-bromo-5-chloro-2-fluorophenyl)methanamine

C14H16BrClFN — CID 105398582

IUPAC2-bicyclo[2.2.1]heptanyl-(4-bromo-5-chloro-2-fluorophenyl)methanamine
SMILESNC(c1cc(Cl)c(Br)cc1F)C1CC2CCC1C2
InChIInChI=1S/C14H16BrClFN/c15-11-6-13(17)10(5-12(11)16)14(18)9-4-7-1-2-8(9)3-7/h5-9,14H,1-4,18H2
InChIKeyQCIUXHRBBCMJAK-UHFFFAOYSA-N
MW332.64 g/mol
LogP4.68
Rot. Bonds2

About 2-bicyclo[2.2.1]heptanyl-(4-bromo-5-chloro-2-fluorophenyl)methanamine

2-bicyclo[2.2.1]heptanyl-(4-bromo-5-chloro-2-fluorophenyl)methanamine (PubChem CID 105398582) has the molecular formula C14H16BrClFN and a molecular weight of 332.64 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]heptanyl-(4-bromo-5-chloro-2-fluorophenyl)methanamine.

Molecular Properties

Compound Name2-bicyclo[2.2.1]heptanyl-(4-bromo-5-chloro-2-fluorophenyl)methanamine
PubChem CID105398582
Molecular FormulaC14H16BrClFN
Molecular Weight332.64 g/mol
Exact Mass331.01
IUPAC Name2-bicyclo[2.2.1]heptanyl-(4-bromo-5-chloro-2-fluorophenyl)methanamine
SMILESNC(c1cc(Cl)c(Br)cc1F)C1CC2CCC1C2
InChIInChI=1S/C14H16BrClFN/c15-11-6-13(17)10(5-12(11)16)14(18)9-4-7-1-2-8(9)3-7/h5-9,14H,1-4,18H2
InChIKeyQCIUXHRBBCMJAK-UHFFFAOYSA-N
XLogP4.68
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.64
LogP ≤ 54.68
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

(4-bromo-5-chloro-2-fluorophenyl)-cycloheptylmethanamine
CID 105398660
(4-bromo-5-chloro-2-fluorophenyl)-(2,2-dimethylcyclopropyl)methanamine
CID 107001430
2-[bromo-(2,4,5-trifluorophenyl)methyl]bicyclo[2.2.1]heptane
CID 103304222
2-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]bicyclo[2.2.1]heptane
CID 103396366
1-bromo-2-chloro-4-[chloro-(2-methylcyclopentyl)methyl]-5-fluorobenzene
CID 107182658
2-bicyclo[2.2.1]heptanyl-(4-fluoro-3,5-dimethylphenyl)methanamine
CID 65299135
3-bicyclo[3.1.0]hexanyl-(4-bromo-5-chloro-2-fluorophenyl)methanol
CID 105399358
2-bicyclo[2.2.1]heptanyl-(4-chloro-1-methylpyrazol-5-yl)methanamine
CID 114660323
2-bicyclo[2.2.1]heptanyl-(3-ethyl-6-methylpyridazin-4-yl)methanamine
CID 114246839
2-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptane
CID 63447813
1-bromo-4-(1-bromo-2-cyclobutylethyl)-2-chloro-5-fluorobenzene
CID 103166063
2-bicyclo[2.2.1]heptanyl-(2,5-dichlorophenyl)methanol
CID 63426600

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]heptanyl-(4-bromo-5-chloro-2-fluorophenyl)methanamine?
The IUPAC name of 2-bicyclo[2.2.1]heptanyl-(4-bromo-5-chloro-2-fluorophenyl)methanamine (CID 105398582) is 2-bicyclo[2.2.1]heptanyl-(4-bromo-5-chloro-2-fluorophenyl)methanamine.
What is the SMILES notation for 2-bicyclo[2.2.1]heptanyl-(4-bromo-5-chloro-2-fluorophenyl)methanamine?
The canonical SMILES for 2-bicyclo[2.2.1]heptanyl-(4-bromo-5-chloro-2-fluorophenyl)methanamine is NC(c1cc(Cl)c(Br)cc1F)C1CC2CCC1C2.
What is the InChIKey of 2-bicyclo[2.2.1]heptanyl-(4-bromo-5-chloro-2-fluorophenyl)methanamine?
The InChIKey is QCIUXHRBBCMJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClFN/c15-11-6-13(17)10(5-12(11)16)14(18)9-4-7-1-2-8(9)3-7/h5-9,14H,1-4,18H2.
What are the key properties of 2-bicyclo[2.2.1]heptanyl-(4-bromo-5-chloro-2-fluorophenyl)methanamine?
2-bicyclo[2.2.1]heptanyl-(4-bromo-5-chloro-2-fluorophenyl)methanamine has a molecular weight of 332.64 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]heptanyl-(4-bromo-5-chloro-2-fluorophenyl)methanamine is sourced from PubChem (CID 105398582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).