5-amino-4-(4,4,4-trifluorobutylamino)cyclohexa-1,3-diene-1-carbonitrile

C11H14F3N3 — CID 148992394

IUPAC5-amino-4-(4,4,4-trifluorobutylamino)cyclohexa-1,3-diene-1-carbonitrile
SMILESN#CC1=CC=C(NCCCC(F)(F)F)C(N)C1
InChIInChI=1S/C11H14F3N3/c12-11(13,14)4-1-5-17-10-3-2-8(7-15)6-9(10)16/h2-3,9,17H,1,4-6,16H2
InChIKeyPXYMORZQUPMSNV-UHFFFAOYSA-N
MW245.25 g/mol
LogP1.98
Rot. Bonds4

About 5-amino-4-(4,4,4-trifluorobutylamino)cyclohexa-1,3-diene-1-carbonitrile

5-amino-4-(4,4,4-trifluorobutylamino)cyclohexa-1,3-diene-1-carbonitrile (PubChem CID 148992394) has the molecular formula C11H14F3N3 and a molecular weight of 245.25 g/mol. Its IUPAC name is 5-amino-4-(4,4,4-trifluorobutylamino)cyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Name5-amino-4-(4,4,4-trifluorobutylamino)cyclohexa-1,3-diene-1-carbonitrile
PubChem CID148992394
Molecular FormulaC11H14F3N3
Molecular Weight245.25 g/mol
Exact Mass245.11
IUPAC Name5-amino-4-(4,4,4-trifluorobutylamino)cyclohexa-1,3-diene-1-carbonitrile
SMILESN#CC1=CC=C(NCCCC(F)(F)F)C(N)C1
InChIInChI=1S/C11H14F3N3/c12-11(13,14)4-1-5-17-10-3-2-8(7-15)6-9(10)16/h2-3,9,17H,1,4-6,16H2
InChIKeyPXYMORZQUPMSNV-UHFFFAOYSA-N
XLogP1.98
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.25
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(4,4,4-trifluorobutylamino)cyclohexa-1,3-diene-1-carbonitrile?
The IUPAC name of 5-amino-4-(4,4,4-trifluorobutylamino)cyclohexa-1,3-diene-1-carbonitrile (CID 148992394) is 5-amino-4-(4,4,4-trifluorobutylamino)cyclohexa-1,3-diene-1-carbonitrile.
What is the SMILES notation for 5-amino-4-(4,4,4-trifluorobutylamino)cyclohexa-1,3-diene-1-carbonitrile?
The canonical SMILES for 5-amino-4-(4,4,4-trifluorobutylamino)cyclohexa-1,3-diene-1-carbonitrile is N#CC1=CC=C(NCCCC(F)(F)F)C(N)C1.
What is the InChIKey of 5-amino-4-(4,4,4-trifluorobutylamino)cyclohexa-1,3-diene-1-carbonitrile?
The InChIKey is PXYMORZQUPMSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3/c12-11(13,14)4-1-5-17-10-3-2-8(7-15)6-9(10)16/h2-3,9,17H,1,4-6,16H2.
What are the key properties of 5-amino-4-(4,4,4-trifluorobutylamino)cyclohexa-1,3-diene-1-carbonitrile?
5-amino-4-(4,4,4-trifluorobutylamino)cyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 245.25 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(4,4,4-trifluorobutylamino)cyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 148992394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).