2-(3-chloro-4-fluoroanilino)-2-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]acetonitrile

C16H10Cl2F4N2O — CID 90423418

IUPAC2-(3-chloro-4-fluoroanilino)-2-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]acetonitrile
SMILESCOc1c(C(C#N)Nc2ccc(F)c(Cl)c2)cc(Cl)cc1C(F)(F)F
InChIInChI=1S/C16H10Cl2F4N2O/c1-25-15-10(4-8(17)5-11(15)16(20,21)22)14(7-23)24-9-2-3-13(19)12(18)6-9/h2-6,14,24H,1H3
InChIKeyXBPPJYMUQIGDPX-UHFFFAOYSA-N
MW393.17 g/mol
LogP5.84
Rot. Bonds4

About 2-(3-chloro-4-fluoroanilino)-2-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]acetonitrile

2-(3-chloro-4-fluoroanilino)-2-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]acetonitrile (PubChem CID 90423418) has the molecular formula C16H10Cl2F4N2O and a molecular weight of 393.17 g/mol. Its IUPAC name is 2-(3-chloro-4-fluoroanilino)-2-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-(3-chloro-4-fluoroanilino)-2-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]acetonitrile
PubChem CID90423418
Molecular FormulaC16H10Cl2F4N2O
Molecular Weight393.17 g/mol
Exact Mass392.01
IUPAC Name2-(3-chloro-4-fluoroanilino)-2-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]acetonitrile
SMILESCOc1c(C(C#N)Nc2ccc(F)c(Cl)c2)cc(Cl)cc1C(F)(F)F
InChIInChI=1S/C16H10Cl2F4N2O/c1-25-15-10(4-8(17)5-11(15)16(20,21)22)14(7-23)24-9-2-3-13(19)12(18)6-9/h2-6,14,24H,1H3
InChIKeyXBPPJYMUQIGDPX-UHFFFAOYSA-N
XLogP5.84
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.17
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluoroanilino)-2-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]acetonitrile?
The IUPAC name of 2-(3-chloro-4-fluoroanilino)-2-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]acetonitrile (CID 90423418) is 2-(3-chloro-4-fluoroanilino)-2-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-(3-chloro-4-fluoroanilino)-2-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]acetonitrile?
The canonical SMILES for 2-(3-chloro-4-fluoroanilino)-2-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]acetonitrile is COc1c(C(C#N)Nc2ccc(F)c(Cl)c2)cc(Cl)cc1C(F)(F)F.
What is the InChIKey of 2-(3-chloro-4-fluoroanilino)-2-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]acetonitrile?
The InChIKey is XBPPJYMUQIGDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2F4N2O/c1-25-15-10(4-8(17)5-11(15)16(20,21)22)14(7-23)24-9-2-3-13(19)12(18)6-9/h2-6,14,24H,1H3.
What are the key properties of 2-(3-chloro-4-fluoroanilino)-2-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]acetonitrile?
2-(3-chloro-4-fluoroanilino)-2-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]acetonitrile has a molecular weight of 393.17 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluoroanilino)-2-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]acetonitrile is sourced from PubChem (CID 90423418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).