[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,4-dichlorobenzoate

C16H9Cl2F6NO2 — CID 2319734

IUPAC[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,4-dichlorobenzoate
SMILESNc1ccc(C(OC(=O)c2ccc(Cl)cc2Cl)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C16H9Cl2F6NO2/c17-9-3-6-11(12(18)7-9)13(26)27-14(15(19,20)21,16(22,23)24)8-1-4-10(25)5-2-8/h1-7H,25H2
InChIKeyFWMBOOOJWQQNKE-UHFFFAOYSA-N
MW432.15 g/mol
LogP5.75
Rot. Bonds3

About [2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,4-dichlorobenzoate

[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,4-dichlorobenzoate (PubChem CID 2319734) has the molecular formula C16H9Cl2F6NO2 and a molecular weight of 432.15 g/mol. Its IUPAC name is [2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,4-dichlorobenzoate
PubChem CID2319734
Molecular FormulaC16H9Cl2F6NO2
Molecular Weight432.15 g/mol
Exact Mass430.99
IUPAC Name[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,4-dichlorobenzoate
SMILESNc1ccc(C(OC(=O)c2ccc(Cl)cc2Cl)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C16H9Cl2F6NO2/c17-9-3-6-11(12(18)7-9)13(26)27-14(15(19,20)21,16(22,23)24)8-1-4-10(25)5-2-8/h1-7H,25H2
InChIKeyFWMBOOOJWQQNKE-UHFFFAOYSA-N
XLogP5.75
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.15
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-(2,4-dichlorophenyl)-2,2-difluoroethanone
CID 130477601
4,4,4-trifluorobutyl 4-amino-2-chlorobenzoate
CID 115517880
(4-chlorophenyl)methyl 2,4-dichlorobenzoate
CID 962047
[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-phenylpropanoate
CID 91019979
2,4-dichloro-N-(2,2,2-trifluoroethoxy)benzamide
CID 81340977
prop-1-en-2-yl 2,4-dichlorobenzoate
CID 89323884
[bis[(2,4-dichlorobenzoyl)oxy]methoxy-(2,4-dichlorobenzoyl)oxymethyl] 2,4-dichlorobenzoate
CID 57177466
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,4-dichlorobenzoate
CID 7873087
[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2459819
4-amino-N-[(Z)-1-(2,4-dichlorophenyl)ethylideneamino]benzamide
CID 7955460
2,4-dichloro-N'-[4-(trifluoromethoxy)benzoyl]benzohydrazide
CID 2744744
(3,3-dimethylbut-1-en-2-ylamino) 2,4-dichlorobenzoate
CID 2195216

Frequently Asked Questions

What is the IUPAC name of [2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,4-dichlorobenzoate?
The IUPAC name of [2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,4-dichlorobenzoate (CID 2319734) is [2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,4-dichlorobenzoate.
What is the SMILES notation for [2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,4-dichlorobenzoate?
The canonical SMILES for [2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,4-dichlorobenzoate is Nc1ccc(C(OC(=O)c2ccc(Cl)cc2Cl)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of [2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,4-dichlorobenzoate?
The InChIKey is FWMBOOOJWQQNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2F6NO2/c17-9-3-6-11(12(18)7-9)13(26)27-14(15(19,20)21,16(22,23)24)8-1-4-10(25)5-2-8/h1-7H,25H2.
What are the key properties of [2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,4-dichlorobenzoate?
[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,4-dichlorobenzoate has a molecular weight of 432.15 g/mol, XLogP of 5.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,4-dichlorobenzoate is sourced from PubChem (CID 2319734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).