N-[(2-chloro-3-fluorophenyl)methyl]-2-(2-methylphenyl)ethanamine

C16H17ClFN — CID 112652160

IUPACN-[(2-chloro-3-fluorophenyl)methyl]-2-(2-methylphenyl)ethanamine
SMILESCc1ccccc1CCNCc1cccc(F)c1Cl
InChIInChI=1S/C16H17ClFN/c1-12-5-2-3-6-13(12)9-10-19-11-14-7-4-8-15(18)16(14)17/h2-8,19H,9-11H2,1H3
InChIKeyISHFCODXKNMLCV-UHFFFAOYSA-N
MW277.77 g/mol
LogP4.12
Rot. Bonds5

About N-[(2-chloro-3-fluorophenyl)methyl]-2-(2-methylphenyl)ethanamine

N-[(2-chloro-3-fluorophenyl)methyl]-2-(2-methylphenyl)ethanamine (PubChem CID 112652160) has the molecular formula C16H17ClFN and a molecular weight of 277.77 g/mol. Its IUPAC name is N-[(2-chloro-3-fluorophenyl)methyl]-2-(2-methylphenyl)ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-3-fluorophenyl)methyl]-2-(2-methylphenyl)ethanamine
PubChem CID112652160
Molecular FormulaC16H17ClFN
Molecular Weight277.77 g/mol
Exact Mass277.10
IUPAC NameN-[(2-chloro-3-fluorophenyl)methyl]-2-(2-methylphenyl)ethanamine
SMILESCc1ccccc1CCNCc1cccc(F)c1Cl
InChIInChI=1S/C16H17ClFN/c1-12-5-2-3-6-13(12)9-10-19-11-14-7-4-8-15(18)16(14)17/h2-8,19H,9-11H2,1H3
InChIKeyISHFCODXKNMLCV-UHFFFAOYSA-N
XLogP4.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.77
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chloro-3-fluorophenyl)methyl]-2-(3-methylphenyl)ethanamine
CID 112652010
N-[(2-chloro-3-fluorophenyl)methyl]-3-phenylpropan-1-amine
CID 112651869
N-[(4-bromo-2-fluorophenyl)methyl]-2-(2-methylphenyl)ethanamine
CID 78910576
3-[[2-(2-methylphenyl)ethylamino]methyl]benzene-1,2-diol
CID 79762957
N-[(3-chlorophenyl)methyl]-2-(2-methylphenyl)ethanamine
CID 78910558
N-[(2-chloro-3-fluorophenyl)methyl]-3-methylsulfanylpropan-1-amine
CID 112652069
N-[(2-bromophenyl)methyl]-2-(2-methylphenyl)ethanamine
CID 78910561
6-chloro-N-[(2-chloro-3-fluorophenyl)methyl]hexan-1-amine
CID 107845726
N-[(2-chloro-3-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 112652052
N-[(2-chloro-3-fluorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine
CID 103897855
2-(2-fluorophenyl)-N-[(2-fluorophenyl)methyl]ethanamine;hydrochloride
CID 17294165
3-[(2-chloro-3-fluorophenyl)methylamino]propanoic acid
CID 112652700

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-3-fluorophenyl)methyl]-2-(2-methylphenyl)ethanamine?
The IUPAC name of N-[(2-chloro-3-fluorophenyl)methyl]-2-(2-methylphenyl)ethanamine (CID 112652160) is N-[(2-chloro-3-fluorophenyl)methyl]-2-(2-methylphenyl)ethanamine.
What is the SMILES notation for N-[(2-chloro-3-fluorophenyl)methyl]-2-(2-methylphenyl)ethanamine?
The canonical SMILES for N-[(2-chloro-3-fluorophenyl)methyl]-2-(2-methylphenyl)ethanamine is Cc1ccccc1CCNCc1cccc(F)c1Cl.
What is the InChIKey of N-[(2-chloro-3-fluorophenyl)methyl]-2-(2-methylphenyl)ethanamine?
The InChIKey is ISHFCODXKNMLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN/c1-12-5-2-3-6-13(12)9-10-19-11-14-7-4-8-15(18)16(14)17/h2-8,19H,9-11H2,1H3.
What are the key properties of N-[(2-chloro-3-fluorophenyl)methyl]-2-(2-methylphenyl)ethanamine?
N-[(2-chloro-3-fluorophenyl)methyl]-2-(2-methylphenyl)ethanamine has a molecular weight of 277.77 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-3-fluorophenyl)methyl]-2-(2-methylphenyl)ethanamine is sourced from PubChem (CID 112652160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).