N-[(4-bromo-3-chloro-2-fluorophenyl)-(3-methylcyclohexyl)methyl]ethanamine

C16H22BrClFN — CID 106762415

IUPACN-[(4-bromo-3-chloro-2-fluorophenyl)-(3-methylcyclohexyl)methyl]ethanamine
SMILESCCNC(c1ccc(Br)c(Cl)c1F)C1CCCC(C)C1
InChIInChI=1S/C16H22BrClFN/c1-3-20-16(11-6-4-5-10(2)9-11)12-7-8-13(17)14(18)15(12)19/h7-8,10-11,16,20H,3-6,9H2,1-2H3
InChIKeyLZTAZKBVMUBLPI-UHFFFAOYSA-N
MW362.71 g/mol
LogP5.72
Rot. Bonds4

About N-[(4-bromo-3-chloro-2-fluorophenyl)-(3-methylcyclohexyl)methyl]ethanamine

N-[(4-bromo-3-chloro-2-fluorophenyl)-(3-methylcyclohexyl)methyl]ethanamine (PubChem CID 106762415) has the molecular formula C16H22BrClFN and a molecular weight of 362.71 g/mol. Its IUPAC name is N-[(4-bromo-3-chloro-2-fluorophenyl)-(3-methylcyclohexyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-3-chloro-2-fluorophenyl)-(3-methylcyclohexyl)methyl]ethanamine
PubChem CID106762415
Molecular FormulaC16H22BrClFN
Molecular Weight362.71 g/mol
Exact Mass361.06
IUPAC NameN-[(4-bromo-3-chloro-2-fluorophenyl)-(3-methylcyclohexyl)methyl]ethanamine
SMILESCCNC(c1ccc(Br)c(Cl)c1F)C1CCCC(C)C1
InChIInChI=1S/C16H22BrClFN/c1-3-20-16(11-6-4-5-10(2)9-11)12-7-8-13(17)14(18)15(12)19/h7-8,10-11,16,20H,3-6,9H2,1-2H3
InChIKeyLZTAZKBVMUBLPI-UHFFFAOYSA-N
XLogP5.72
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 ≤ 55.72
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

N-[(2,6-difluoro-3-methylphenyl)-(3-methylcyclohexyl)methyl]ethanamine
CID 82822378
N-[(4-bromo-3-chloro-2-fluorophenyl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methyl]ethanamine
CID 106762534
N-[(4-fluorophenyl)-(3-methylcyclohexyl)methyl]ethanamine
CID 55187004
N-[(4-bromo-3-chloro-2-fluorophenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine
CID 106762792
N-[(3-chloro-2-fluorophenyl)-(3-methylcyclohexyl)methyl]propan-1-amine
CID 64715701
N-[(4-methoxy-2-methylphenyl)-(3-methylcyclohexyl)methyl]ethanamine
CID 65313720
1-(4-bromo-3-chloro-2-fluorophenyl)-3-cyclopentyl-N-ethylpropan-1-amine
CID 106764781
N-[(3-bromo-2-fluorophenyl)-cycloheptylmethyl]ethanamine
CID 106645693
N-[[4-(difluoromethoxy)phenyl]-(3-methylcyclohexyl)methyl]ethanamine
CID 104992083
N-[(2-bromo-3,4-difluorophenyl)-(3-ethylcyclohexyl)methyl]ethanamine
CID 107539188
1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethyl-2,2-dimethylbutan-1-amine
CID 106764707
1-(2-bromo-4-chlorophenyl)-N-methyl-1-(3-methylcyclohexyl)methanamine
CID 107993641

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-chloro-2-fluorophenyl)-(3-methylcyclohexyl)methyl]ethanamine?
The IUPAC name of N-[(4-bromo-3-chloro-2-fluorophenyl)-(3-methylcyclohexyl)methyl]ethanamine (CID 106762415) is N-[(4-bromo-3-chloro-2-fluorophenyl)-(3-methylcyclohexyl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-3-chloro-2-fluorophenyl)-(3-methylcyclohexyl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-3-chloro-2-fluorophenyl)-(3-methylcyclohexyl)methyl]ethanamine is CCNC(c1ccc(Br)c(Cl)c1F)C1CCCC(C)C1.
What is the InChIKey of N-[(4-bromo-3-chloro-2-fluorophenyl)-(3-methylcyclohexyl)methyl]ethanamine?
The InChIKey is LZTAZKBVMUBLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrClFN/c1-3-20-16(11-6-4-5-10(2)9-11)12-7-8-13(17)14(18)15(12)19/h7-8,10-11,16,20H,3-6,9H2,1-2H3.
What are the key properties of N-[(4-bromo-3-chloro-2-fluorophenyl)-(3-methylcyclohexyl)methyl]ethanamine?
N-[(4-bromo-3-chloro-2-fluorophenyl)-(3-methylcyclohexyl)methyl]ethanamine has a molecular weight of 362.71 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-chloro-2-fluorophenyl)-(3-methylcyclohexyl)methyl]ethanamine is sourced from PubChem (CID 106762415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).