N-[(4-chloro-2-fluorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine

C13H15ClFN3 — CID 105352551

IUPACN-[(4-chloro-2-fluorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine
SMILESCc1cnn(CCNCc2ccc(Cl)cc2F)c1
InChIInChI=1S/C13H15ClFN3/c1-10-7-17-18(9-10)5-4-16-8-11-2-3-12(14)6-13(11)15/h2-3,6-7,9,16H,4-5,8H2,1H3
InChIKeyYAZCSINCRFYWCB-UHFFFAOYSA-N
MW267.74 g/mol
LogP2.77
Rot. Bonds5

About N-[(4-chloro-2-fluorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine

N-[(4-chloro-2-fluorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine (PubChem CID 105352551) has the molecular formula C13H15ClFN3 and a molecular weight of 267.74 g/mol. Its IUPAC name is N-[(4-chloro-2-fluorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-chloro-2-fluorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine
PubChem CID105352551
Molecular FormulaC13H15ClFN3
Molecular Weight267.74 g/mol
Exact Mass267.09
IUPAC NameN-[(4-chloro-2-fluorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine
SMILESCc1cnn(CCNCc2ccc(Cl)cc2F)c1
InChIInChI=1S/C13H15ClFN3/c1-10-7-17-18(9-10)5-4-16-8-11-2-3-12(14)6-13(11)15/h2-3,6-7,9,16H,4-5,8H2,1H3
InChIKeyYAZCSINCRFYWCB-UHFFFAOYSA-N
XLogP2.77
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-methylpyrazol-1-yl)ethanamine
CID 103897855
N-[(4-chlorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine
CID 103649533
1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine
CID 111762653
1-[(2,4-dichlorophenyl)methyl]-3-[3-(4-methylpyrazol-1-yl)propyl]urea
CID 60610484
N-[(4-methylphenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine
CID 103649741
N-[(2,5-dimethoxyphenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine
CID 103649568
6-[[2-(4-methylpyrazol-1-yl)ethylamino]methyl]pyridin-3-ol
CID 113384054
N-[(5-bromo-2-methoxyphenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine
CID 103650750
2-(4-methylpyrazol-1-yl)-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine
CID 114094649
N-[(4-chloro-2-fluorophenyl)methyl]-2-iodoethanamine
CID 114859443
N-[(4,5-dimethoxy-2-phenylphenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine
CID 119127608
N-[(4-chloro-2-fluorophenyl)methyl]-2-(2-fluorophenyl)ethanamine
CID 114841353

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine?
The IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine (CID 105352551) is N-[(4-chloro-2-fluorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine.
What is the SMILES notation for N-[(4-chloro-2-fluorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine?
The canonical SMILES for N-[(4-chloro-2-fluorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine is Cc1cnn(CCNCc2ccc(Cl)cc2F)c1.
What is the InChIKey of N-[(4-chloro-2-fluorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine?
The InChIKey is YAZCSINCRFYWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3/c1-10-7-17-18(9-10)5-4-16-8-11-2-3-12(14)6-13(11)15/h2-3,6-7,9,16H,4-5,8H2,1H3.
What are the key properties of N-[(4-chloro-2-fluorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine?
N-[(4-chloro-2-fluorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine has a molecular weight of 267.74 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-fluorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine is sourced from PubChem (CID 105352551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).