N-(2-bromoethyl)-N-[(2-chloro-5-fluorophenyl)methyl]cyclohexanamine

C15H20BrClFN — CID 102620191

IUPACN-(2-bromoethyl)-N-[(2-chloro-5-fluorophenyl)methyl]cyclohexanamine
SMILESFc1ccc(Cl)c(CN(CCBr)C2CCCCC2)c1
InChIInChI=1S/C15H20BrClFN/c16-8-9-19(14-4-2-1-3-5-14)11-12-10-13(18)6-7-15(12)17/h6-7,10,14H,1-5,8-9,11H2
InChIKeyDUOIUTQIEMAROX-UHFFFAOYSA-N
MW348.69 g/mol
LogP5.01
Rot. Bonds5

About N-(2-bromoethyl)-N-[(2-chloro-5-fluorophenyl)methyl]cyclohexanamine

N-(2-bromoethyl)-N-[(2-chloro-5-fluorophenyl)methyl]cyclohexanamine (PubChem CID 102620191) has the molecular formula C15H20BrClFN and a molecular weight of 348.69 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-[(2-chloro-5-fluorophenyl)methyl]cyclohexanamine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-[(2-chloro-5-fluorophenyl)methyl]cyclohexanamine
PubChem CID102620191
Molecular FormulaC15H20BrClFN
Molecular Weight348.69 g/mol
Exact Mass347.05
IUPAC NameN-(2-bromoethyl)-N-[(2-chloro-5-fluorophenyl)methyl]cyclohexanamine
SMILESFc1ccc(Cl)c(CN(CCBr)C2CCCCC2)c1
InChIInChI=1S/C15H20BrClFN/c16-8-9-19(14-4-2-1-3-5-14)11-12-10-13(18)6-7-15(12)17/h6-7,10,14H,1-5,8-9,11H2
InChIKeyDUOIUTQIEMAROX-UHFFFAOYSA-N
XLogP5.01
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.69
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromoethyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclobutanamine
CID 102860916
N-(2-bromoethyl)-N-[(2,5-difluorophenyl)methyl]cyclopentanamine
CID 80672624
N-(2-bromoethyl)-N-[(5-fluoro-2-methylphenyl)methyl]cyclobutanamine
CID 102860764
N-(3-bromopropyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclobutanamine
CID 102860157
N-(2-bromoethyl)-N-[(2-chlorophenyl)methyl]cyclobutanamine
CID 102860888
2-[(2-chloro-4-fluorophenyl)methyl-cyclohexylamino]ethanol
CID 60694126
N-(2-bromoethyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclopropanamine
CID 103050016
N-(2-bromoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]cyclopentanamine
CID 80672620
N-(2-bromoethyl)-N-[(2,3-dichlorophenyl)methyl]cyclopentanamine
CID 107310031
N-(2-chloroethyl)-N-[(2,5-dichlorophenyl)methyl]cyclohexanamine
CID 65318354
N-(2-bromoethyl)-N-[(2-chloro-4-methylphenyl)methyl]cyclobutanamine
CID 106869935
N-(2-bromoethyl)-N-[(3-fluorophenyl)methyl]cyclobutanamine
CID 102860788

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-[(2-chloro-5-fluorophenyl)methyl]cyclohexanamine?
The IUPAC name of N-(2-bromoethyl)-N-[(2-chloro-5-fluorophenyl)methyl]cyclohexanamine (CID 102620191) is N-(2-bromoethyl)-N-[(2-chloro-5-fluorophenyl)methyl]cyclohexanamine.
What is the SMILES notation for N-(2-bromoethyl)-N-[(2-chloro-5-fluorophenyl)methyl]cyclohexanamine?
The canonical SMILES for N-(2-bromoethyl)-N-[(2-chloro-5-fluorophenyl)methyl]cyclohexanamine is Fc1ccc(Cl)c(CN(CCBr)C2CCCCC2)c1.
What is the InChIKey of N-(2-bromoethyl)-N-[(2-chloro-5-fluorophenyl)methyl]cyclohexanamine?
The InChIKey is DUOIUTQIEMAROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrClFN/c16-8-9-19(14-4-2-1-3-5-14)11-12-10-13(18)6-7-15(12)17/h6-7,10,14H,1-5,8-9,11H2.
What are the key properties of N-(2-bromoethyl)-N-[(2-chloro-5-fluorophenyl)methyl]cyclohexanamine?
N-(2-bromoethyl)-N-[(2-chloro-5-fluorophenyl)methyl]cyclohexanamine has a molecular weight of 348.69 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-[(2-chloro-5-fluorophenyl)methyl]cyclohexanamine is sourced from PubChem (CID 102620191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).