1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]ethyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate

C21H16ClF10NO2 — CID 88596687

IUPAC1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]ethyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
SMILESCC(OC(=O)C(Nc1ccc(C(F)(F)F)cc1Cl)C(C)C)c1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C21H16ClF10NO2/c1-7(2)18(33-11-5-4-9(6-10(11)22)20(27,28)29)19(34)35-8(3)12-14(23)16(25)13(21(30,31)32)17(26)15(12)24/h4-8,18,33H,1-3H3
InChIKeyCNTDANWNQNZJPN-UHFFFAOYSA-N
MW539.80 g/mol
LogP7.67
Rot. Bonds6

About 1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]ethyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate

1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]ethyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate (PubChem CID 88596687) has the molecular formula C21H16ClF10NO2 and a molecular weight of 539.80 g/mol. Its IUPAC name is 1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]ethyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate.

Molecular Properties

Compound Name1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]ethyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
PubChem CID88596687
Molecular FormulaC21H16ClF10NO2
Molecular Weight539.80 g/mol
Exact Mass539.07
IUPAC Name1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]ethyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
SMILESCC(OC(=O)C(Nc1ccc(C(F)(F)F)cc1Cl)C(C)C)c1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C21H16ClF10NO2/c1-7(2)18(33-11-5-4-9(6-10(11)22)20(27,28)29)19(34)35-8(3)12-14(23)16(25)13(21(30,31)32)17(26)15(12)24/h4-8,18,33H,1-3H3
InChIKeyCNTDANWNQNZJPN-UHFFFAOYSA-N
XLogP7.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.80
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]ethyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate?
The IUPAC name of 1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]ethyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate (CID 88596687) is 1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]ethyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate.
What is the SMILES notation for 1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]ethyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate?
The canonical SMILES for 1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]ethyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate is CC(OC(=O)C(Nc1ccc(C(F)(F)F)cc1Cl)C(C)C)c1c(F)c(F)c(C(F)(F)F)c(F)c1F.
What is the InChIKey of 1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]ethyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate?
The InChIKey is CNTDANWNQNZJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF10NO2/c1-7(2)18(33-11-5-4-9(6-10(11)22)20(27,28)29)19(34)35-8(3)12-14(23)16(25)13(21(30,31)32)17(26)15(12)24/h4-8,18,33H,1-3H3.
What are the key properties of 1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]ethyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate?
1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]ethyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate has a molecular weight of 539.80 g/mol, XLogP of 7.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]ethyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate is sourced from PubChem (CID 88596687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).