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

C12H9Cl2F6N3O — CID 168866344

IUPAC3-chloro-4-(trifluoromethoxy)-N-[[1-(trifluoromethyl)pyrazol-4-yl]methyl]aniline;hydrochloride
SMILESCl.FC(F)(F)Oc1ccc(NCc2cnn(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C12H8ClF6N3O.ClH/c13-9-3-8(1-2-10(9)23-12(17,18)19)20-4-7-5-21-22(6-7)11(14,15)16;/h1-3,5-6,20H,4H2;1H
InChIKeyBQPKCDFJXUIBFD-UHFFFAOYSA-N
MW396.12 g/mol
LogP4.95
Rot. Bonds4

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

3-chloro-4-(trifluoromethoxy)-N-[[1-(trifluoromethyl)pyrazol-4-yl]methyl]aniline;hydrochloride (PubChem CID 168866344) has the molecular formula C12H9Cl2F6N3O and a molecular weight of 396.12 g/mol. Its IUPAC name is 3-chloro-4-(trifluoromethoxy)-N-[[1-(trifluoromethyl)pyrazol-4-yl]methyl]aniline;hydrochloride.

Molecular Properties

Compound Name3-chloro-4-(trifluoromethoxy)-N-[[1-(trifluoromethyl)pyrazol-4-yl]methyl]aniline;hydrochloride
PubChem CID168866344
Molecular FormulaC12H9Cl2F6N3O
Molecular Weight396.12 g/mol
Exact Mass395.00
IUPAC Name3-chloro-4-(trifluoromethoxy)-N-[[1-(trifluoromethyl)pyrazol-4-yl]methyl]aniline;hydrochloride
SMILESCl.FC(F)(F)Oc1ccc(NCc2cnn(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C12H8ClF6N3O.ClH/c13-9-3-8(1-2-10(9)23-12(17,18)19)20-4-7-5-21-22(6-7)11(14,15)16;/h1-3,5-6,20H,4H2;1H
InChIKeyBQPKCDFJXUIBFD-UHFFFAOYSA-N
XLogP4.95
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.12
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(trifluoromethoxy)-N-[[1-(trifluoromethyl)pyrazol-4-yl]methyl]aniline;hydrochloride?
The IUPAC name of 3-chloro-4-(trifluoromethoxy)-N-[[1-(trifluoromethyl)pyrazol-4-yl]methyl]aniline;hydrochloride (CID 168866344) is 3-chloro-4-(trifluoromethoxy)-N-[[1-(trifluoromethyl)pyrazol-4-yl]methyl]aniline;hydrochloride.
What is the SMILES notation for 3-chloro-4-(trifluoromethoxy)-N-[[1-(trifluoromethyl)pyrazol-4-yl]methyl]aniline;hydrochloride?
The canonical SMILES for 3-chloro-4-(trifluoromethoxy)-N-[[1-(trifluoromethyl)pyrazol-4-yl]methyl]aniline;hydrochloride is Cl.FC(F)(F)Oc1ccc(NCc2cnn(C(F)(F)F)c2)cc1Cl.
What is the InChIKey of 3-chloro-4-(trifluoromethoxy)-N-[[1-(trifluoromethyl)pyrazol-4-yl]methyl]aniline;hydrochloride?
The InChIKey is BQPKCDFJXUIBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF6N3O.ClH/c13-9-3-8(1-2-10(9)23-12(17,18)19)20-4-7-5-21-22(6-7)11(14,15)16;/h1-3,5-6,20H,4H2;1H.
What are the key properties of 3-chloro-4-(trifluoromethoxy)-N-[[1-(trifluoromethyl)pyrazol-4-yl]methyl]aniline;hydrochloride?
3-chloro-4-(trifluoromethoxy)-N-[[1-(trifluoromethyl)pyrazol-4-yl]methyl]aniline;hydrochloride has a molecular weight of 396.12 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(trifluoromethoxy)-N-[[1-(trifluoromethyl)pyrazol-4-yl]methyl]aniline;hydrochloride is sourced from PubChem (CID 168866344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).