4-[[(3Z)-2-[(4-amino-2,3,5,6-tetrafluorophenyl)-cyanomethyl]-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropyl]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile

C29H6F12N6 — CID 167005572

IUPAC4-[[(3Z)-2-[(4-amino-2,3,5,6-tetrafluorophenyl)-cyanomethyl]-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropyl]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile
SMILESN#C/C(=C1\C(C(C#N)c2c(F)c(F)c(N)c(F)c2F)C1C(C#N)c1c(F)c(F)c(C#N)c(F)c1F)c1c(F)c(F)c(C#N)c(F)c1F
InChIInChI=1S/C29H6F12N6/c30-17-9(4-45)18(31)22(35)14(21(17)34)6(1-42)11-12(7(2-43)15-23(36)19(32)10(5-46)20(33)24(15)37)13(11)8(3-44)16-25(38)27(40)29(47)28(41)26(16)39/h6,8,11,13H,47H2/b12-7+
InChIKeyXVLSRXSKHBFHFD-KPKJPENVSA-N
MW666.38 g/mol
LogP6.82
Rot. Bonds5

About 4-[[(3Z)-2-[(4-amino-2,3,5,6-tetrafluorophenyl)-cyanomethyl]-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropyl]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile

4-[[(3Z)-2-[(4-amino-2,3,5,6-tetrafluorophenyl)-cyanomethyl]-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropyl]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile (PubChem CID 167005572) has the molecular formula C29H6F12N6 and a molecular weight of 666.38 g/mol. Its IUPAC name is 4-[[(3Z)-2-[(4-amino-2,3,5,6-tetrafluorophenyl)-cyanomethyl]-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropyl]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile.

Molecular Properties

Compound Name4-[[(3Z)-2-[(4-amino-2,3,5,6-tetrafluorophenyl)-cyanomethyl]-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropyl]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile
PubChem CID167005572
Molecular FormulaC29H6F12N6
Molecular Weight666.38 g/mol
Exact Mass666.05
IUPAC Name4-[[(3Z)-2-[(4-amino-2,3,5,6-tetrafluorophenyl)-cyanomethyl]-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropyl]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile
SMILESN#C/C(=C1\C(C(C#N)c2c(F)c(F)c(N)c(F)c2F)C1C(C#N)c1c(F)c(F)c(C#N)c(F)c1F)c1c(F)c(F)c(C#N)c(F)c1F
InChIInChI=1S/C29H6F12N6/c30-17-9(4-45)18(31)22(35)14(21(17)34)6(1-42)11-12(7(2-43)15-23(36)19(32)10(5-46)20(33)24(15)37)13(11)8(3-44)16-25(38)27(40)29(47)28(41)26(16)39/h6,8,11,13H,47H2/b12-7+
InChIKeyXVLSRXSKHBFHFD-KPKJPENVSA-N
XLogP6.82
TPSA144.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.38
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3Z)-2-[(4-amino-2,3,5,6-tetrafluorophenyl)-cyanomethyl]-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropyl]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile?
The IUPAC name of 4-[[(3Z)-2-[(4-amino-2,3,5,6-tetrafluorophenyl)-cyanomethyl]-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropyl]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile (CID 167005572) is 4-[[(3Z)-2-[(4-amino-2,3,5,6-tetrafluorophenyl)-cyanomethyl]-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropyl]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile.
What is the SMILES notation for 4-[[(3Z)-2-[(4-amino-2,3,5,6-tetrafluorophenyl)-cyanomethyl]-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropyl]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile?
The canonical SMILES for 4-[[(3Z)-2-[(4-amino-2,3,5,6-tetrafluorophenyl)-cyanomethyl]-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropyl]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile is N#C/C(=C1\C(C(C#N)c2c(F)c(F)c(N)c(F)c2F)C1C(C#N)c1c(F)c(F)c(C#N)c(F)c1F)c1c(F)c(F)c(C#N)c(F)c1F.
What is the InChIKey of 4-[[(3Z)-2-[(4-amino-2,3,5,6-tetrafluorophenyl)-cyanomethyl]-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropyl]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile?
The InChIKey is XVLSRXSKHBFHFD-KPKJPENVSA-N. The full InChI is InChI=1S/C29H6F12N6/c30-17-9(4-45)18(31)22(35)14(21(17)34)6(1-42)11-12(7(2-43)15-23(36)19(32)10(5-46)20(33)24(15)37)13(11)8(3-44)16-25(38)27(40)29(47)28(41)26(16)39/h6,8,11,13H,47H2/b12-7+.
What are the key properties of 4-[[(3Z)-2-[(4-amino-2,3,5,6-tetrafluorophenyl)-cyanomethyl]-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropyl]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile?
4-[[(3Z)-2-[(4-amino-2,3,5,6-tetrafluorophenyl)-cyanomethyl]-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropyl]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile has a molecular weight of 666.38 g/mol, XLogP of 6.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3Z)-2-[(4-amino-2,3,5,6-tetrafluorophenyl)-cyanomethyl]-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropyl]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile is sourced from PubChem (CID 167005572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).