1-(2-chloro-4-fluorophenyl)-N-[(2-methylpyrazol-3-yl)methyl]ethanamine

C13H15ClFN3 — CID 63301995

IUPAC1-(2-chloro-4-fluorophenyl)-N-[(2-methylpyrazol-3-yl)methyl]ethanamine
SMILESCC(NCc1ccnn1C)c1ccc(F)cc1Cl
InChIInChI=1S/C13H15ClFN3/c1-9(12-4-3-10(15)7-13(12)14)16-8-11-5-6-17-18(11)2/h3-7,9,16H,8H2,1-2H3
InChIKeyHTLHQHKAQFCNNY-UHFFFAOYSA-N
MW267.74 g/mol
LogP3.06
Rot. Bonds4

About 1-(2-chloro-4-fluorophenyl)-N-[(2-methylpyrazol-3-yl)methyl]ethanamine

1-(2-chloro-4-fluorophenyl)-N-[(2-methylpyrazol-3-yl)methyl]ethanamine (PubChem CID 63301995) has the molecular formula C13H15ClFN3 and a molecular weight of 267.74 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-N-[(2-methylpyrazol-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-N-[(2-methylpyrazol-3-yl)methyl]ethanamine
PubChem CID63301995
Molecular FormulaC13H15ClFN3
Molecular Weight267.74 g/mol
Exact Mass267.09
IUPAC Name1-(2-chloro-4-fluorophenyl)-N-[(2-methylpyrazol-3-yl)methyl]ethanamine
SMILESCC(NCc1ccnn1C)c1ccc(F)cc1Cl
InChIInChI=1S/C13H15ClFN3/c1-9(12-4-3-10(15)7-13(12)14)16-8-11-5-6-17-18(11)2/h3-7,9,16H,8H2,1-2H3
InChIKeyHTLHQHKAQFCNNY-UHFFFAOYSA-N
XLogP3.06
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-[2-(difluoromethoxy)-4-fluorophenyl]-N-[(2-methylpyrazol-3-yl)methyl]ethanamine
CID 97229990
(1R)-1-[2-(difluoromethoxy)-4-fluorophenyl]-N-[(2-methylpyrazol-3-yl)methyl]ethanamine
CID 97229991
3-fluoro-4-[1-[(2-methylpyrazol-3-yl)methylamino]ethyl]phenol
CID 107715132
1-(3-fluorophenyl)-N-[(2-methylpyrazol-3-yl)methyl]ethanamine
CID 43663310
1-(2-fluorophenyl)-N-[(2-methylpyrazol-3-yl)methyl]ethanamine
CID 60927610
(1S)-1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[(2-methylpyrazol-3-yl)methyl]ethanamine
CID 96563094
2-[[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]amino]ethanol
CID 93286867
N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-methylpropan-1-amine
CID 93281096
1-(2,4-dimethoxyphenyl)-N-[(2-methylpyrazol-3-yl)methyl]ethanamine
CID 43674286
1-(2-chloro-4-fluorophenyl)-N-[(4-methyl-3-pyridinyl)methyl]ethanamine
CID 115901861
1-(2-chlorophenyl)-N-[(2-propylpyrazol-3-yl)methyl]ethanamine
CID 114554830
N-[(5-bromothiophen-2-yl)methyl]-1-(2-chloro-4-fluorophenyl)ethanamine
CID 54900157

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-N-[(2-methylpyrazol-3-yl)methyl]ethanamine?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-N-[(2-methylpyrazol-3-yl)methyl]ethanamine (CID 63301995) is 1-(2-chloro-4-fluorophenyl)-N-[(2-methylpyrazol-3-yl)methyl]ethanamine.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-N-[(2-methylpyrazol-3-yl)methyl]ethanamine?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-N-[(2-methylpyrazol-3-yl)methyl]ethanamine is CC(NCc1ccnn1C)c1ccc(F)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-N-[(2-methylpyrazol-3-yl)methyl]ethanamine?
The InChIKey is HTLHQHKAQFCNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3/c1-9(12-4-3-10(15)7-13(12)14)16-8-11-5-6-17-18(11)2/h3-7,9,16H,8H2,1-2H3.
What are the key properties of 1-(2-chloro-4-fluorophenyl)-N-[(2-methylpyrazol-3-yl)methyl]ethanamine?
1-(2-chloro-4-fluorophenyl)-N-[(2-methylpyrazol-3-yl)methyl]ethanamine has a molecular weight of 267.74 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenyl)-N-[(2-methylpyrazol-3-yl)methyl]ethanamine is sourced from PubChem (CID 63301995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).