2-[2-chloro-4-(trifluoromethyl)phenoxy]ethanamine;4-[2-chloro-4-(trifluoromethyl)phenoxy]-1-[2-(trifluoromethyl)-3-pyridinyl]butan-1-one;2-(trifluoromethyl)pyridine-3-carboxylic acid;hydrochloride

C33H26Cl3F12N3O5 — CID 158648900

IUPAC2-[2-chloro-4-(trifluoromethyl)phenoxy]ethanamine;4-[2-chloro-4-(trifluoromethyl)phenoxy]-1-[2-(trifluoromethyl)-3-pyridinyl]butan-1-one;2-(trifluoromethyl)pyridine-3-carboxylic acid;hydrochloride
SMILESCl.NCCOc1ccc(C(F)(F)F)cc1Cl.O=C(CCCOc1ccc(C(F)(F)F)cc1Cl)c1cccnc1C(F)(F)F.O=C(O)c1cccnc1C(F)(F)F
InChIInChI=1S/C17H12ClF6NO2.C9H9ClF3NO.C7H4F3NO2.ClH/c18-12-9-10(16(19,20)21)5-6-14(12)27-8-2-4-13(26)11-3-1-7-25-15(11)17(22,23)24;10-7-5-6(9(11,12)13)1-2-8(7)15-4-3-14;8-7(9,10)5-4(6(12)13)2-1-3-11-5;/h1,3,5-7,9H,2,4,8H2;1-2,5H,3-4,14H2;1-3H,(H,12,13);1H
InChIKeyPRJGEYSZFMFEPE-UHFFFAOYSA-N
MW878.92 g/mol
LogP10.73
Rot. Bonds10

About 2-[2-chloro-4-(trifluoromethyl)phenoxy]ethanamine;4-[2-chloro-4-(trifluoromethyl)phenoxy]-1-[2-(trifluoromethyl)-3-pyridinyl]butan-1-one;2-(trifluoromethyl)pyridine-3-carboxylic acid;hydrochloride

2-[2-chloro-4-(trifluoromethyl)phenoxy]ethanamine;4-[2-chloro-4-(trifluoromethyl)phenoxy]-1-[2-(trifluoromethyl)-3-pyridinyl]butan-1-one;2-(trifluoromethyl)pyridine-3-carboxylic acid;hydrochloride (PubChem CID 158648900) has the molecular formula C33H26Cl3F12N3O5 and a molecular weight of 878.92 g/mol. Its IUPAC name is 2-[2-chloro-4-(trifluoromethyl)phenoxy]ethanamine;4-[2-chloro-4-(trifluoromethyl)phenoxy]-1-[2-(trifluoromethyl)-3-pyridinyl]butan-1-one;2-(trifluoromethyl)pyridine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-[2-chloro-4-(trifluoromethyl)phenoxy]ethanamine;4-[2-chloro-4-(trifluoromethyl)phenoxy]-1-[2-(trifluoromethyl)-3-pyridinyl]butan-1-one;2-(trifluoromethyl)pyridine-3-carboxylic acid;hydrochloride
PubChem CID158648900
Molecular FormulaC33H26Cl3F12N3O5
Molecular Weight878.92 g/mol
Exact Mass877.07
IUPAC Name2-[2-chloro-4-(trifluoromethyl)phenoxy]ethanamine;4-[2-chloro-4-(trifluoromethyl)phenoxy]-1-[2-(trifluoromethyl)-3-pyridinyl]butan-1-one;2-(trifluoromethyl)pyridine-3-carboxylic acid;hydrochloride
SMILESCl.NCCOc1ccc(C(F)(F)F)cc1Cl.O=C(CCCOc1ccc(C(F)(F)F)cc1Cl)c1cccnc1C(F)(F)F.O=C(O)c1cccnc1C(F)(F)F
InChIInChI=1S/C17H12ClF6NO2.C9H9ClF3NO.C7H4F3NO2.ClH/c18-12-9-10(16(19,20)21)5-6-14(12)27-8-2-4-13(26)11-3-1-7-25-15(11)17(22,23)24;10-7-5-6(9(11,12)13)1-2-8(7)15-4-3-14;8-7(9,10)5-4(6(12)13)2-1-3-11-5;/h1,3,5-7,9H,2,4,8H2;1-2,5H,3-4,14H2;1-3H,(H,12,13);1H
InChIKeyPRJGEYSZFMFEPE-UHFFFAOYSA-N
XLogP10.73
TPSA124.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.92
LogP ≤ 510.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-chloro-4-(trifluoromethyl)phenoxy]ethanamine;4-[2-chloro-4-(trifluoromethyl)phenoxy]-1-[2-(trifluoromethyl)-3-pyridinyl]butan-1-one;2-(trifluoromethyl)pyridine-3-carboxylic acid;hydrochloride with MolForge

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Related Compounds

3-[2-chloro-4-(trifluoromethyl)phenoxy]propan-1-amine
CID 83409127
[2-chloro-4-(trifluoromethyl)phenyl] carbamate
CID 68755563
2-(trifluoromethyl)pyridine-3-carboxamide
CID 6425058
2-(carboxymethoxy)-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoic acid
CID 23355677
2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethanamine;hydrochloride
CID 71756841
2-(trifluoromethyl)pyridine-3-carbohydrazide
CID 67037194
4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]phenoxy]butanoic acid
CID 166342781
2-(2-chlorophenoxy)-3-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylpropanoic acid
CID 159661121
3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-phenylbenzoic acid
CID 155154013
CID 162325333
CID 162325333
2-[2-methoxy-5-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
CID 178064922
N'-[4-(2,4-dichlorophenoxy)butanoyl]-2-(difluoromethylsulfanyl)pyridine-3-carbohydrazide
CID 24538204

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(trifluoromethyl)phenoxy]ethanamine;4-[2-chloro-4-(trifluoromethyl)phenoxy]-1-[2-(trifluoromethyl)-3-pyridinyl]butan-1-one;2-(trifluoromethyl)pyridine-3-carboxylic acid;hydrochloride?
The IUPAC name of 2-[2-chloro-4-(trifluoromethyl)phenoxy]ethanamine;4-[2-chloro-4-(trifluoromethyl)phenoxy]-1-[2-(trifluoromethyl)-3-pyridinyl]butan-1-one;2-(trifluoromethyl)pyridine-3-carboxylic acid;hydrochloride (CID 158648900) is 2-[2-chloro-4-(trifluoromethyl)phenoxy]ethanamine;4-[2-chloro-4-(trifluoromethyl)phenoxy]-1-[2-(trifluoromethyl)-3-pyridinyl]butan-1-one;2-(trifluoromethyl)pyridine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-[2-chloro-4-(trifluoromethyl)phenoxy]ethanamine;4-[2-chloro-4-(trifluoromethyl)phenoxy]-1-[2-(trifluoromethyl)-3-pyridinyl]butan-1-one;2-(trifluoromethyl)pyridine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 2-[2-chloro-4-(trifluoromethyl)phenoxy]ethanamine;4-[2-chloro-4-(trifluoromethyl)phenoxy]-1-[2-(trifluoromethyl)-3-pyridinyl]butan-1-one;2-(trifluoromethyl)pyridine-3-carboxylic acid;hydrochloride is Cl.NCCOc1ccc(C(F)(F)F)cc1Cl.O=C(CCCOc1ccc(C(F)(F)F)cc1Cl)c1cccnc1C(F)(F)F.O=C(O)c1cccnc1C(F)(F)F.
What is the InChIKey of 2-[2-chloro-4-(trifluoromethyl)phenoxy]ethanamine;4-[2-chloro-4-(trifluoromethyl)phenoxy]-1-[2-(trifluoromethyl)-3-pyridinyl]butan-1-one;2-(trifluoromethyl)pyridine-3-carboxylic acid;hydrochloride?
The InChIKey is PRJGEYSZFMFEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF6NO2.C9H9ClF3NO.C7H4F3NO2.ClH/c18-12-9-10(16(19,20)21)5-6-14(12)27-8-2-4-13(26)11-3-1-7-25-15(11)17(22,23)24;10-7-5-6(9(11,12)13)1-2-8(7)15-4-3-14;8-7(9,10)5-4(6(12)13)2-1-3-11-5;/h1,3,5-7,9H,2,4,8H2;1-2,5H,3-4,14H2;1-3H,(H,12,13);1H.
What are the key properties of 2-[2-chloro-4-(trifluoromethyl)phenoxy]ethanamine;4-[2-chloro-4-(trifluoromethyl)phenoxy]-1-[2-(trifluoromethyl)-3-pyridinyl]butan-1-one;2-(trifluoromethyl)pyridine-3-carboxylic acid;hydrochloride?
2-[2-chloro-4-(trifluoromethyl)phenoxy]ethanamine;4-[2-chloro-4-(trifluoromethyl)phenoxy]-1-[2-(trifluoromethyl)-3-pyridinyl]butan-1-one;2-(trifluoromethyl)pyridine-3-carboxylic acid;hydrochloride has a molecular weight of 878.92 g/mol, XLogP of 10.73, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(trifluoromethyl)phenoxy]ethanamine;4-[2-chloro-4-(trifluoromethyl)phenoxy]-1-[2-(trifluoromethyl)-3-pyridinyl]butan-1-one;2-(trifluoromethyl)pyridine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 158648900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).