(4-bromo-3-chloro-2-fluorophenyl)-(2,2-dimethylcyclohexyl)methanamine

C15H20BrClFN — CID 107191802

IUPAC(4-bromo-3-chloro-2-fluorophenyl)-(2,2-dimethylcyclohexyl)methanamine
SMILESCC1(C)CCCCC1C(N)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C15H20BrClFN/c1-15(2)8-4-3-5-10(15)14(19)9-6-7-11(16)12(17)13(9)18/h6-7,10,14H,3-5,8,19H2,1-2H3
InChIKeyKGQBSDYYBXVTCA-UHFFFAOYSA-N
MW348.69 g/mol
LogP5.46
Rot. Bonds2

About (4-bromo-3-chloro-2-fluorophenyl)-(2,2-dimethylcyclohexyl)methanamine

(4-bromo-3-chloro-2-fluorophenyl)-(2,2-dimethylcyclohexyl)methanamine (PubChem CID 107191802) has the molecular formula C15H20BrClFN and a molecular weight of 348.69 g/mol. Its IUPAC name is (4-bromo-3-chloro-2-fluorophenyl)-(2,2-dimethylcyclohexyl)methanamine.

Molecular Properties

Compound Name(4-bromo-3-chloro-2-fluorophenyl)-(2,2-dimethylcyclohexyl)methanamine
PubChem CID107191802
Molecular FormulaC15H20BrClFN
Molecular Weight348.69 g/mol
Exact Mass347.05
IUPAC Name(4-bromo-3-chloro-2-fluorophenyl)-(2,2-dimethylcyclohexyl)methanamine
SMILESCC1(C)CCCCC1C(N)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C15H20BrClFN/c1-15(2)8-4-3-5-10(15)14(19)9-6-7-11(16)12(17)13(9)18/h6-7,10,14H,3-5,8,19H2,1-2H3
InChIKeyKGQBSDYYBXVTCA-UHFFFAOYSA-N
XLogP5.46
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.69
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

7-bicyclo[4.1.0]heptanyl-(4-bromo-3-chloro-2-fluorophenyl)methanamine
CID 106764465
(2-bromo-4-methoxyphenyl)-(2,2-dimethylcyclohexyl)methanamine
CID 107177622
[(4-bromo-3-chloro-2-fluorophenyl)-(2,2-dimethylcyclopropyl)methyl]hydrazine
CID 107005915
(4-bromo-2,5-dimethylphenyl)-(2,2-dimethylcyclohexyl)methanamine
CID 107177827
(4-bromo-3-chloro-2-fluorophenyl)-(1-methoxy-4,4-dimethylcyclohexyl)methanamine
CID 106763038
(4-bromo-3-chloro-2-fluorophenyl)-(1-ethoxycyclopentyl)methanamine
CID 106763019
(4-bromo-3-chloro-2-fluorophenyl)-(1-pyrrolidin-1-ylcyclopentyl)methanamine
CID 106762721
(4-bromo-3-chloro-2-fluorophenyl)-(1,2,3,4-tetrahydronaphthalen-1-yl)methanamine
CID 106762496
1-(4-bromo-3-chloro-2-fluorophenyl)-2-cyclohexylsulfanylethanamine
CID 106762589
(5-chloro-2-methoxyphenyl)-(2,2-dimethylcyclohexyl)methanamine
CID 107178190
(2,2-dimethylcyclohexyl)-(2,4,5-trimethylphenyl)methanamine
CID 107189233
1-(4-bromo-3-chloro-2-fluorophenyl)-2-cyclopropylpropan-1-ol
CID 106765072

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-chloro-2-fluorophenyl)-(2,2-dimethylcyclohexyl)methanamine?
The IUPAC name of (4-bromo-3-chloro-2-fluorophenyl)-(2,2-dimethylcyclohexyl)methanamine (CID 107191802) is (4-bromo-3-chloro-2-fluorophenyl)-(2,2-dimethylcyclohexyl)methanamine.
What is the SMILES notation for (4-bromo-3-chloro-2-fluorophenyl)-(2,2-dimethylcyclohexyl)methanamine?
The canonical SMILES for (4-bromo-3-chloro-2-fluorophenyl)-(2,2-dimethylcyclohexyl)methanamine is CC1(C)CCCCC1C(N)c1ccc(Br)c(Cl)c1F.
What is the InChIKey of (4-bromo-3-chloro-2-fluorophenyl)-(2,2-dimethylcyclohexyl)methanamine?
The InChIKey is KGQBSDYYBXVTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrClFN/c1-15(2)8-4-3-5-10(15)14(19)9-6-7-11(16)12(17)13(9)18/h6-7,10,14H,3-5,8,19H2,1-2H3.
What are the key properties of (4-bromo-3-chloro-2-fluorophenyl)-(2,2-dimethylcyclohexyl)methanamine?
(4-bromo-3-chloro-2-fluorophenyl)-(2,2-dimethylcyclohexyl)methanamine has a molecular weight of 348.69 g/mol, XLogP of 5.46, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-chloro-2-fluorophenyl)-(2,2-dimethylcyclohexyl)methanamine is sourced from PubChem (CID 107191802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).