(4-bromo-5-chloro-2-fluorophenyl)-cycloheptylmethanamine

C14H18BrClFN — CID 105398660

IUPAC(4-bromo-5-chloro-2-fluorophenyl)-cycloheptylmethanamine
SMILESNC(c1cc(Cl)c(Br)cc1F)C1CCCCCC1
InChIInChI=1S/C14H18BrClFN/c15-11-8-13(17)10(7-12(11)16)14(18)9-5-3-1-2-4-6-9/h7-9,14H,1-6,18H2
InChIKeyGENRAIXKQNPBBJ-UHFFFAOYSA-N
MW334.66 g/mol
LogP5.21
Rot. Bonds2

About (4-bromo-5-chloro-2-fluorophenyl)-cycloheptylmethanamine

(4-bromo-5-chloro-2-fluorophenyl)-cycloheptylmethanamine (PubChem CID 105398660) has the molecular formula C14H18BrClFN and a molecular weight of 334.66 g/mol. Its IUPAC name is (4-bromo-5-chloro-2-fluorophenyl)-cycloheptylmethanamine.

Molecular Properties

Compound Name(4-bromo-5-chloro-2-fluorophenyl)-cycloheptylmethanamine
PubChem CID105398660
Molecular FormulaC14H18BrClFN
Molecular Weight334.66 g/mol
Exact Mass333.03
IUPAC Name(4-bromo-5-chloro-2-fluorophenyl)-cycloheptylmethanamine
SMILESNC(c1cc(Cl)c(Br)cc1F)C1CCCCCC1
InChIInChI=1S/C14H18BrClFN/c15-11-8-13(17)10(7-12(11)16)14(18)9-5-3-1-2-4-6-9/h7-9,14H,1-6,18H2
InChIKeyGENRAIXKQNPBBJ-UHFFFAOYSA-N
XLogP5.21
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.66
LogP ≤ 55.21
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

(R)-(5-chloro-2-fluorophenyl)-cyclohexylmethanamine;hydrochloride
CID 171202097
N-[(4-bromo-5-chloro-2-fluorophenyl)-cyclooctylmethyl]ethanamine
CID 105398992
(5-bromo-2-fluorophenyl)-cyclohexylmethanamine
CID 79742739
(R)-(5-bromo-2-fluorophenyl)-cyclohexylmethanamine
CID 171200620
(4-bromo-5-chloro-2-fluorophenyl)-(2,2-dimethylcyclopropyl)methanamine
CID 107001430
2-bicyclo[2.2.1]heptanyl-(4-bromo-5-chloro-2-fluorophenyl)methanamine
CID 105398582
cyclohexyl-(2,4-difluoro-5-methylphenyl)methanamine
CID 79724300
(S)-(3-bromo-4-chlorophenyl)-cyclohexylmethanamine
CID 171222570
(S)-(4-bromo-2-chlorophenyl)-cyclohexylmethanamine
CID 171223645
1-bromo-4-(1-bromo-2-cyclobutylethyl)-2-chloro-5-fluorobenzene
CID 103166063
(S)-(2-chloro-5-fluorophenyl)-cyclopentylmethanamine
CID 131512229
(2-bromo-4-chlorophenyl)-cyclobutylmethanamine
CID 103947074

Frequently Asked Questions

What is the IUPAC name of (4-bromo-5-chloro-2-fluorophenyl)-cycloheptylmethanamine?
The IUPAC name of (4-bromo-5-chloro-2-fluorophenyl)-cycloheptylmethanamine (CID 105398660) is (4-bromo-5-chloro-2-fluorophenyl)-cycloheptylmethanamine.
What is the SMILES notation for (4-bromo-5-chloro-2-fluorophenyl)-cycloheptylmethanamine?
The canonical SMILES for (4-bromo-5-chloro-2-fluorophenyl)-cycloheptylmethanamine is NC(c1cc(Cl)c(Br)cc1F)C1CCCCCC1.
What is the InChIKey of (4-bromo-5-chloro-2-fluorophenyl)-cycloheptylmethanamine?
The InChIKey is GENRAIXKQNPBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClFN/c15-11-8-13(17)10(7-12(11)16)14(18)9-5-3-1-2-4-6-9/h7-9,14H,1-6,18H2.
What are the key properties of (4-bromo-5-chloro-2-fluorophenyl)-cycloheptylmethanamine?
(4-bromo-5-chloro-2-fluorophenyl)-cycloheptylmethanamine has a molecular weight of 334.66 g/mol, XLogP of 5.21, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-5-chloro-2-fluorophenyl)-cycloheptylmethanamine is sourced from PubChem (CID 105398660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).