N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-(1-methylpyrazol-4-yl)ethanamine

C14H15ClF3N3 — CID 75431904

IUPACN-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-(1-methylpyrazol-4-yl)ethanamine
SMILESCC(NCc1cc(C(F)(F)F)ccc1Cl)c1cnn(C)c1
InChIInChI=1S/C14H15ClF3N3/c1-9(11-7-20-21(2)8-11)19-6-10-5-12(14(16,17)18)3-4-13(10)15/h3-5,7-9,19H,6H2,1-2H3
InChIKeyLBPSEFQGQWSILN-UHFFFAOYSA-N
MW317.74 g/mol
LogP3.94
Rot. Bonds4

About N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-(1-methylpyrazol-4-yl)ethanamine

N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-(1-methylpyrazol-4-yl)ethanamine (PubChem CID 75431904) has the molecular formula C14H15ClF3N3 and a molecular weight of 317.74 g/mol. Its IUPAC name is N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-(1-methylpyrazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-(1-methylpyrazol-4-yl)ethanamine
PubChem CID75431904
Molecular FormulaC14H15ClF3N3
Molecular Weight317.74 g/mol
Exact Mass317.09
IUPAC NameN-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-(1-methylpyrazol-4-yl)ethanamine
SMILESCC(NCc1cc(C(F)(F)F)ccc1Cl)c1cnn(C)c1
InChIInChI=1S/C14H15ClF3N3/c1-9(11-7-20-21(2)8-11)19-6-10-5-12(14(16,17)18)3-4-13(10)15/h3-5,7-9,19H,6H2,1-2H3
InChIKeyLBPSEFQGQWSILN-UHFFFAOYSA-N
XLogP3.94
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.74
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-methylpyrazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 62881310
2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)aniline
CID 28600255
N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]thiohydroxylamine
CID 148766758
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 79570845
4,4,4-trifluoro-N-[1-(1-methylpyrazol-4-yl)ethyl]butan-1-amine
CID 81343645
1-[2-chloro-5-(trifluoromethyl)phenyl]-N-methylmethanamine;hydrochloride
CID 131739278
N-ethyl-1-(1-methylpyrazol-4-yl)ethanamine
CID 43492401
2-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)aniline
CID 103000500
(1S)-N-[[2-[(2R)-butan-2-yl]oxy-4-methylphenyl]methyl]-1-(1-methylpyrazol-4-yl)ethanamine
CID 97323663
N-ethyl-1-(1-methylpyrazol-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 65195617
1-(4-chloro-3-fluorophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 82994452
1-(1-methylpyrazol-4-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
CID 119138531

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-(1-methylpyrazol-4-yl)ethanamine?
The IUPAC name of N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-(1-methylpyrazol-4-yl)ethanamine (CID 75431904) is N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-(1-methylpyrazol-4-yl)ethanamine.
What is the SMILES notation for N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-(1-methylpyrazol-4-yl)ethanamine?
The canonical SMILES for N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-(1-methylpyrazol-4-yl)ethanamine is CC(NCc1cc(C(F)(F)F)ccc1Cl)c1cnn(C)c1.
What is the InChIKey of N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-(1-methylpyrazol-4-yl)ethanamine?
The InChIKey is LBPSEFQGQWSILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3N3/c1-9(11-7-20-21(2)8-11)19-6-10-5-12(14(16,17)18)3-4-13(10)15/h3-5,7-9,19H,6H2,1-2H3.
What are the key properties of N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-(1-methylpyrazol-4-yl)ethanamine?
N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-(1-methylpyrazol-4-yl)ethanamine has a molecular weight of 317.74 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-(1-methylpyrazol-4-yl)ethanamine is sourced from PubChem (CID 75431904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).