4-amino-1-[1-[(2Z,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dienyl]-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-ol

C16H25F3N2O — CID 176663293

IUPAC4-amino-1-[1-[(2Z,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dienyl]-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-ol
SMILESC/C(=C\C=C/CC12CC1CN(CC(O)CCN)C2)C(F)(F)F
InChIInChI=1S/C16H25F3N2O/c1-12(16(17,18)19)4-2-3-6-15-8-13(15)9-21(11-15)10-14(22)5-7-20/h2-4,13-14,22H,5-11,20H2,1H3/b3-2-,12-4+
InChIKeyBVLYGKPGDSMNJK-UMCGIRHUSA-N
MW318.38 g/mol
LogP2.47
Rot. Bonds7

About 4-amino-1-[1-[(2Z,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dienyl]-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-ol

4-amino-1-[1-[(2Z,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dienyl]-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-ol (PubChem CID 176663293) has the molecular formula C16H25F3N2O and a molecular weight of 318.38 g/mol. Its IUPAC name is 4-amino-1-[1-[(2Z,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dienyl]-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-ol.

Molecular Properties

Compound Name4-amino-1-[1-[(2Z,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dienyl]-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-ol
PubChem CID176663293
Molecular FormulaC16H25F3N2O
Molecular Weight318.38 g/mol
Exact Mass318.19
IUPAC Name4-amino-1-[1-[(2Z,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dienyl]-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-ol
SMILESC/C(=C\C=C/CC12CC1CN(CC(O)CCN)C2)C(F)(F)F
InChIInChI=1S/C16H25F3N2O/c1-12(16(17,18)19)4-2-3-6-15-8-13(15)9-21(11-15)10-14(22)5-7-20/h2-4,13-14,22H,5-11,20H2,1H3/b3-2-,12-4+
InChIKeyBVLYGKPGDSMNJK-UMCGIRHUSA-N
XLogP2.47
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-amino-1-[1-[(2Z,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dienyl]-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[1-[(2Z,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dienyl]-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-ol?
The IUPAC name of 4-amino-1-[1-[(2Z,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dienyl]-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-ol (CID 176663293) is 4-amino-1-[1-[(2Z,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dienyl]-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-ol.
What is the SMILES notation for 4-amino-1-[1-[(2Z,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dienyl]-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-ol?
The canonical SMILES for 4-amino-1-[1-[(2Z,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dienyl]-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-ol is C/C(=C\C=C/CC12CC1CN(CC(O)CCN)C2)C(F)(F)F.
What is the InChIKey of 4-amino-1-[1-[(2Z,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dienyl]-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-ol?
The InChIKey is BVLYGKPGDSMNJK-UMCGIRHUSA-N. The full InChI is InChI=1S/C16H25F3N2O/c1-12(16(17,18)19)4-2-3-6-15-8-13(15)9-21(11-15)10-14(22)5-7-20/h2-4,13-14,22H,5-11,20H2,1H3/b3-2-,12-4+.
What are the key properties of 4-amino-1-[1-[(2Z,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dienyl]-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-ol?
4-amino-1-[1-[(2Z,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dienyl]-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-ol has a molecular weight of 318.38 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[1-[(2Z,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dienyl]-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-ol is sourced from PubChem (CID 176663293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).