3-chloro-4-fluoro-N-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]aniline;hydrochloride

C12H11Cl2F4N3 — CID 168863915

IUPAC3-chloro-4-fluoro-N-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]aniline;hydrochloride
SMILESCl.Cn1nc(CNc2ccc(F)c(Cl)c2)cc1C(F)(F)F
InChIInChI=1S/C12H10ClF4N3.ClH/c1-20-11(12(15,16)17)5-8(19-20)6-18-7-2-3-10(14)9(13)4-7;/h2-5,18H,6H2,1H3;1H
InChIKeyAODJIEJPTTUUQU-UHFFFAOYSA-N
MW344.14 g/mol
LogP4.27
Rot. Bonds3

About 3-chloro-4-fluoro-N-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]aniline;hydrochloride

3-chloro-4-fluoro-N-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]aniline;hydrochloride (PubChem CID 168863915) has the molecular formula C12H11Cl2F4N3 and a molecular weight of 344.14 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]aniline;hydrochloride.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]aniline;hydrochloride
PubChem CID168863915
Molecular FormulaC12H11Cl2F4N3
Molecular Weight344.14 g/mol
Exact Mass343.03
IUPAC Name3-chloro-4-fluoro-N-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]aniline;hydrochloride
SMILESCl.Cn1nc(CNc2ccc(F)c(Cl)c2)cc1C(F)(F)F
InChIInChI=1S/C12H10ClF4N3.ClH/c1-20-11(12(15,16)17)5-8(19-20)6-18-7-2-3-10(14)9(13)4-7;/h2-5,18H,6H2,1H3;1H
InChIKeyAODJIEJPTTUUQU-UHFFFAOYSA-N
XLogP4.27
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.14
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]aniline;hydrochloride?
The IUPAC name of 3-chloro-4-fluoro-N-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]aniline;hydrochloride (CID 168863915) is 3-chloro-4-fluoro-N-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]aniline;hydrochloride.
What is the SMILES notation for 3-chloro-4-fluoro-N-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]aniline;hydrochloride?
The canonical SMILES for 3-chloro-4-fluoro-N-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]aniline;hydrochloride is Cl.Cn1nc(CNc2ccc(F)c(Cl)c2)cc1C(F)(F)F.
What is the InChIKey of 3-chloro-4-fluoro-N-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]aniline;hydrochloride?
The InChIKey is AODJIEJPTTUUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF4N3.ClH/c1-20-11(12(15,16)17)5-8(19-20)6-18-7-2-3-10(14)9(13)4-7;/h2-5,18H,6H2,1H3;1H.
What are the key properties of 3-chloro-4-fluoro-N-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]aniline;hydrochloride?
3-chloro-4-fluoro-N-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]aniline;hydrochloride has a molecular weight of 344.14 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]aniline;hydrochloride is sourced from PubChem (CID 168863915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).