1-[2-(4-bromo-3-chloro-2-fluorophenyl)-4-ethylcyclohexyl]-N-methylmethanamine

C16H22BrClFN — CID 106763857

IUPAC1-[2-(4-bromo-3-chloro-2-fluorophenyl)-4-ethylcyclohexyl]-N-methylmethanamine
SMILESCCC1CCC(CNC)C(c2ccc(Br)c(Cl)c2F)C1
InChIInChI=1S/C16H22BrClFN/c1-3-10-4-5-11(9-20-2)13(8-10)12-6-7-14(17)15(18)16(12)19/h6-7,10-11,13,20H,3-5,8-9H2,1-2H3
InChIKeyUMANJYWSEGIXAY-UHFFFAOYSA-N
MW362.71 g/mol
LogP5.37
Rot. Bonds4

About 1-[2-(4-bromo-3-chloro-2-fluorophenyl)-4-ethylcyclohexyl]-N-methylmethanamine

1-[2-(4-bromo-3-chloro-2-fluorophenyl)-4-ethylcyclohexyl]-N-methylmethanamine (PubChem CID 106763857) has the molecular formula C16H22BrClFN and a molecular weight of 362.71 g/mol. Its IUPAC name is 1-[2-(4-bromo-3-chloro-2-fluorophenyl)-4-ethylcyclohexyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-(4-bromo-3-chloro-2-fluorophenyl)-4-ethylcyclohexyl]-N-methylmethanamine
PubChem CID106763857
Molecular FormulaC16H22BrClFN
Molecular Weight362.71 g/mol
Exact Mass361.06
IUPAC Name1-[2-(4-bromo-3-chloro-2-fluorophenyl)-4-ethylcyclohexyl]-N-methylmethanamine
SMILESCCC1CCC(CNC)C(c2ccc(Br)c(Cl)c2F)C1
InChIInChI=1S/C16H22BrClFN/c1-3-10-4-5-11(9-20-2)13(8-10)12-6-7-14(17)15(18)16(12)19/h6-7,10-11,13,20H,3-5,8-9H2,1-2H3
InChIKeyUMANJYWSEGIXAY-UHFFFAOYSA-N
XLogP5.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.71
LogP ≤ 55.37
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

1-[4-ethyl-2-(2,3,4-trifluorophenyl)cyclohexyl]-N-methylmethanamine
CID 81031996
1-[2-(3,4-difluorophenyl)-4-ethylcyclohexyl]-N-methylmethanamine
CID 81031851
[2-(3-bromo-2-fluorophenyl)-4-ethylcyclohexyl]methanamine
CID 106646962
N-[[2-(4-bromo-3-chloro-2-fluorophenyl)cyclohexyl]methyl]propan-2-amine
CID 106763841
N-[[2-(4-bromo-3-chloro-2-fluorophenyl)cyclohexyl]methyl]-2-methylpropan-2-amine
CID 106763843
1-[2-(3-chloro-2-fluorophenyl)cyclopropyl]-N-methylmethanamine
CID 114488832
1-[2-(2-fluorophenyl)-4-propylcyclohexyl]-N-methylmethanamine
CID 81029449
N-[[2-(4-bromo-3-chloro-2-fluorophenyl)cyclopentyl]methyl]cyclopropanamine
CID 106763835
1-[2-(7-chloro-1-benzofuran-2-yl)-4-ethylcyclohexyl]-N-methylmethanamine
CID 114735860
1-[4-ethyl-2-(furan-2-yl)cyclohexyl]-N-methylmethanamine
CID 81031398
1-[4-ethyl-2-(5-methylthiophen-2-yl)cyclohexyl]-N-methylmethanamine
CID 81032227
1-[2-(4-bromo-1-methylpyrazol-5-yl)-4-ethylcyclohexyl]-N-methylmethanamine
CID 114667461

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromo-3-chloro-2-fluorophenyl)-4-ethylcyclohexyl]-N-methylmethanamine?
The IUPAC name of 1-[2-(4-bromo-3-chloro-2-fluorophenyl)-4-ethylcyclohexyl]-N-methylmethanamine (CID 106763857) is 1-[2-(4-bromo-3-chloro-2-fluorophenyl)-4-ethylcyclohexyl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-(4-bromo-3-chloro-2-fluorophenyl)-4-ethylcyclohexyl]-N-methylmethanamine?
The canonical SMILES for 1-[2-(4-bromo-3-chloro-2-fluorophenyl)-4-ethylcyclohexyl]-N-methylmethanamine is CCC1CCC(CNC)C(c2ccc(Br)c(Cl)c2F)C1.
What is the InChIKey of 1-[2-(4-bromo-3-chloro-2-fluorophenyl)-4-ethylcyclohexyl]-N-methylmethanamine?
The InChIKey is UMANJYWSEGIXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrClFN/c1-3-10-4-5-11(9-20-2)13(8-10)12-6-7-14(17)15(18)16(12)19/h6-7,10-11,13,20H,3-5,8-9H2,1-2H3.
What are the key properties of 1-[2-(4-bromo-3-chloro-2-fluorophenyl)-4-ethylcyclohexyl]-N-methylmethanamine?
1-[2-(4-bromo-3-chloro-2-fluorophenyl)-4-ethylcyclohexyl]-N-methylmethanamine has a molecular weight of 362.71 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromo-3-chloro-2-fluorophenyl)-4-ethylcyclohexyl]-N-methylmethanamine is sourced from PubChem (CID 106763857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).