[2-amino-4-[3,5-bis(trifluoromethyl)phenyl]thiophen-3-yl]-(3,4-dichlorophenyl)methanone

C19H9Cl2F6NOS — CID 70691104

IUPAC[2-amino-4-[3,5-bis(trifluoromethyl)phenyl]thiophen-3-yl]-(3,4-dichlorophenyl)methanone
SMILESNc1scc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H9Cl2F6NOS/c20-13-2-1-8(5-14(13)21)16(29)15-12(7-30-17(15)28)9-3-10(18(22,23)24)6-11(4-9)19(25,26)27/h1-7H,28H2
InChIKeyZVMBTRAYERXKTD-UHFFFAOYSA-N
MW484.25 g/mol
LogP7.57
Rot. Bonds3

About [2-amino-4-[3,5-bis(trifluoromethyl)phenyl]thiophen-3-yl]-(3,4-dichlorophenyl)methanone

[2-amino-4-[3,5-bis(trifluoromethyl)phenyl]thiophen-3-yl]-(3,4-dichlorophenyl)methanone (PubChem CID 70691104) has the molecular formula C19H9Cl2F6NOS and a molecular weight of 484.25 g/mol. Its IUPAC name is [2-amino-4-[3,5-bis(trifluoromethyl)phenyl]thiophen-3-yl]-(3,4-dichlorophenyl)methanone.

Molecular Properties

Compound Name[2-amino-4-[3,5-bis(trifluoromethyl)phenyl]thiophen-3-yl]-(3,4-dichlorophenyl)methanone
PubChem CID70691104
Molecular FormulaC19H9Cl2F6NOS
Molecular Weight484.25 g/mol
Exact Mass482.97
IUPAC Name[2-amino-4-[3,5-bis(trifluoromethyl)phenyl]thiophen-3-yl]-(3,4-dichlorophenyl)methanone
SMILESNc1scc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H9Cl2F6NOS/c20-13-2-1-8(5-14(13)21)16(29)15-12(7-30-17(15)28)9-3-10(18(22,23)24)6-11(4-9)19(25,26)27/h1-7H,28H2
InChIKeyZVMBTRAYERXKTD-UHFFFAOYSA-N
XLogP7.57
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.25
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[3,5-bis(trifluoromethyl)phenyl]thiophen-3-yl]-(3,4-dichlorophenyl)methanone?
The IUPAC name of [2-amino-4-[3,5-bis(trifluoromethyl)phenyl]thiophen-3-yl]-(3,4-dichlorophenyl)methanone (CID 70691104) is [2-amino-4-[3,5-bis(trifluoromethyl)phenyl]thiophen-3-yl]-(3,4-dichlorophenyl)methanone.
What is the SMILES notation for [2-amino-4-[3,5-bis(trifluoromethyl)phenyl]thiophen-3-yl]-(3,4-dichlorophenyl)methanone?
The canonical SMILES for [2-amino-4-[3,5-bis(trifluoromethyl)phenyl]thiophen-3-yl]-(3,4-dichlorophenyl)methanone is Nc1scc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-amino-4-[3,5-bis(trifluoromethyl)phenyl]thiophen-3-yl]-(3,4-dichlorophenyl)methanone?
The InChIKey is ZVMBTRAYERXKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9Cl2F6NOS/c20-13-2-1-8(5-14(13)21)16(29)15-12(7-30-17(15)28)9-3-10(18(22,23)24)6-11(4-9)19(25,26)27/h1-7H,28H2.
What are the key properties of [2-amino-4-[3,5-bis(trifluoromethyl)phenyl]thiophen-3-yl]-(3,4-dichlorophenyl)methanone?
[2-amino-4-[3,5-bis(trifluoromethyl)phenyl]thiophen-3-yl]-(3,4-dichlorophenyl)methanone has a molecular weight of 484.25 g/mol, XLogP of 7.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[3,5-bis(trifluoromethyl)phenyl]thiophen-3-yl]-(3,4-dichlorophenyl)methanone is sourced from PubChem (CID 70691104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).