(3E,5E)-2-amino-6-(2-fluoropropan-2-yl)-3-methylocta-3,5,7-trien-1-ol

C12H20FNO — CID 145012073

IUPAC(3E,5E)-2-amino-6-(2-fluoropropan-2-yl)-3-methylocta-3,5,7-trien-1-ol
SMILESC=C/C(=C\C=C(/C)C(N)CO)C(C)(C)F
InChIInChI=1S/C12H20FNO/c1-5-10(12(3,4)13)7-6-9(2)11(14)8-15/h5-7,11,15H,1,8,14H2,2-4H3/b9-6+,10-7+
InChIKeyULIOTHVXWCIWFT-KZZDLZNXSA-N
MW213.30 g/mol
LogP2.11
Rot. Bonds5

About (3E,5E)-2-amino-6-(2-fluoropropan-2-yl)-3-methylocta-3,5,7-trien-1-ol

(3E,5E)-2-amino-6-(2-fluoropropan-2-yl)-3-methylocta-3,5,7-trien-1-ol (PubChem CID 145012073) has the molecular formula C12H20FNO and a molecular weight of 213.30 g/mol. Its IUPAC name is (3E,5E)-2-amino-6-(2-fluoropropan-2-yl)-3-methylocta-3,5,7-trien-1-ol.

Molecular Properties

Compound Name(3E,5E)-2-amino-6-(2-fluoropropan-2-yl)-3-methylocta-3,5,7-trien-1-ol
PubChem CID145012073
Molecular FormulaC12H20FNO
Molecular Weight213.30 g/mol
Exact Mass213.15
IUPAC Name(3E,5E)-2-amino-6-(2-fluoropropan-2-yl)-3-methylocta-3,5,7-trien-1-ol
SMILESC=C/C(=C\C=C(/C)C(N)CO)C(C)(C)F
InChIInChI=1S/C12H20FNO/c1-5-10(12(3,4)13)7-6-9(2)11(14)8-15/h5-7,11,15H,1,8,14H2,2-4H3/b9-6+,10-7+
InChIKeyULIOTHVXWCIWFT-KZZDLZNXSA-N
XLogP2.11
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3E,5E)-2-amino-6-(2-fluoropropan-2-yl)-3-methylocta-3,5,7-trien-1-ol with MolForge

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Related Compounds

(6-Amino-3-fluorocyclohexa-2,4-dien-1-yl)methanol
CID 132264477
(3S,5Z,7E)-3-amino-7-fluoro-4-methylidenenona-5,7-dien-1-ol
CID 135229493
(3E)-5-amino-3-fluoro-2,2,6-trimethylhepta-3,6-dien-1-ol
CID 139455860
(Z)-6-amino-4-ethenyl-3-(1-fluoroethenyl)hept-3-en-1-ol
CID 142279463
(4E,6E)-2-amino-4-ethenyl-7-fluoro-3-methylocta-4,6-dien-1-ol
CID 142806656
(2S)-2-amino-2-(5-fluorocyclohexa-1,5-dien-1-yl)ethanol
CID 144266272
(3E,5E)-2-amino-3-ethenyl-6-(trifluoromethoxy)hepta-3,5-dien-1-ol
CID 144580569
(Z)-7-amino-3-fluoro-3-methyloct-5-en-1-ol
CID 155183993
(6-Amino-2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)methanol
CID 163695030
(4Z)-3-amino-4-ethenyl-5-fluoro-6-methylhepta-4,6-dien-1-ol
CID 142547574
(4E)-2-amino-5,6-difluoro-3-methylidenehepta-4,6-dien-1-ol
CID 142559493
2-Amino-2-(3-methylcyclohexa-1,5-dien-1-yl)ethanol
CID 68098762

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-2-amino-6-(2-fluoropropan-2-yl)-3-methylocta-3,5,7-trien-1-ol?
The IUPAC name of (3E,5E)-2-amino-6-(2-fluoropropan-2-yl)-3-methylocta-3,5,7-trien-1-ol (CID 145012073) is (3E,5E)-2-amino-6-(2-fluoropropan-2-yl)-3-methylocta-3,5,7-trien-1-ol.
What is the SMILES notation for (3E,5E)-2-amino-6-(2-fluoropropan-2-yl)-3-methylocta-3,5,7-trien-1-ol?
The canonical SMILES for (3E,5E)-2-amino-6-(2-fluoropropan-2-yl)-3-methylocta-3,5,7-trien-1-ol is C=C/C(=C\C=C(/C)C(N)CO)C(C)(C)F.
What is the InChIKey of (3E,5E)-2-amino-6-(2-fluoropropan-2-yl)-3-methylocta-3,5,7-trien-1-ol?
The InChIKey is ULIOTHVXWCIWFT-KZZDLZNXSA-N. The full InChI is InChI=1S/C12H20FNO/c1-5-10(12(3,4)13)7-6-9(2)11(14)8-15/h5-7,11,15H,1,8,14H2,2-4H3/b9-6+,10-7+.
What are the key properties of (3E,5E)-2-amino-6-(2-fluoropropan-2-yl)-3-methylocta-3,5,7-trien-1-ol?
(3E,5E)-2-amino-6-(2-fluoropropan-2-yl)-3-methylocta-3,5,7-trien-1-ol has a molecular weight of 213.30 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-2-amino-6-(2-fluoropropan-2-yl)-3-methylocta-3,5,7-trien-1-ol is sourced from PubChem (CID 145012073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).