(Z)-2-[4-(aminomethyl)phenyl]-4,4,4-trifluorobut-2-enenitrile

C11H9F3N2 — CID 174914422

IUPAC(Z)-2-[4-(aminomethyl)phenyl]-4,4,4-trifluorobut-2-enenitrile
SMILESN#C/C(=C\C(F)(F)F)c1ccc(CN)cc1
InChIInChI=1S/C11H9F3N2/c12-11(13,14)5-10(7-16)9-3-1-8(6-15)2-4-9/h1-5H,6,15H2/b10-5+
InChIKeyALEWIEBESVDFLE-BJMVGYQFSA-N
MW226.20 g/mol
LogP2.61
Rot. Bonds2

About (Z)-2-[4-(aminomethyl)phenyl]-4,4,4-trifluorobut-2-enenitrile

(Z)-2-[4-(aminomethyl)phenyl]-4,4,4-trifluorobut-2-enenitrile (PubChem CID 174914422) has the molecular formula C11H9F3N2 and a molecular weight of 226.20 g/mol. Its IUPAC name is (Z)-2-[4-(aminomethyl)phenyl]-4,4,4-trifluorobut-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[4-(aminomethyl)phenyl]-4,4,4-trifluorobut-2-enenitrile
PubChem CID174914422
Molecular FormulaC11H9F3N2
Molecular Weight226.20 g/mol
Exact Mass226.07
IUPAC Name(Z)-2-[4-(aminomethyl)phenyl]-4,4,4-trifluorobut-2-enenitrile
SMILESN#C/C(=C\C(F)(F)F)c1ccc(CN)cc1
InChIInChI=1S/C11H9F3N2/c12-11(13,14)5-10(7-16)9-3-1-8(6-15)2-4-9/h1-5H,6,15H2/b10-5+
InChIKeyALEWIEBESVDFLE-BJMVGYQFSA-N
XLogP2.61
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.20
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-(aminomethyl)phenyl]-4,4,4-trifluorobut-2-enenitrile?
The IUPAC name of (Z)-2-[4-(aminomethyl)phenyl]-4,4,4-trifluorobut-2-enenitrile (CID 174914422) is (Z)-2-[4-(aminomethyl)phenyl]-4,4,4-trifluorobut-2-enenitrile.
What is the SMILES notation for (Z)-2-[4-(aminomethyl)phenyl]-4,4,4-trifluorobut-2-enenitrile?
The canonical SMILES for (Z)-2-[4-(aminomethyl)phenyl]-4,4,4-trifluorobut-2-enenitrile is N#C/C(=C\C(F)(F)F)c1ccc(CN)cc1.
What is the InChIKey of (Z)-2-[4-(aminomethyl)phenyl]-4,4,4-trifluorobut-2-enenitrile?
The InChIKey is ALEWIEBESVDFLE-BJMVGYQFSA-N. The full InChI is InChI=1S/C11H9F3N2/c12-11(13,14)5-10(7-16)9-3-1-8(6-15)2-4-9/h1-5H,6,15H2/b10-5+.
What are the key properties of (Z)-2-[4-(aminomethyl)phenyl]-4,4,4-trifluorobut-2-enenitrile?
(Z)-2-[4-(aminomethyl)phenyl]-4,4,4-trifluorobut-2-enenitrile has a molecular weight of 226.20 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[4-(aminomethyl)phenyl]-4,4,4-trifluorobut-2-enenitrile is sourced from PubChem (CID 174914422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).