fluoromethane;(3E)-3-(fluoromethyl)-5-(methylamino)hexa-1,3,5-trien-2-ol

C9H15F2NO — CID 142545659

IUPACfluoromethane;(3E)-3-(fluoromethyl)-5-(methylamino)hexa-1,3,5-trien-2-ol
SMILESC=C(/C=C(/CF)C(=C)O)NC.CF
InChIInChI=1S/C8H12FNO.CH3F/c1-6(10-3)4-8(5-9)7(2)11;1-2/h4,10-11H,1-2,5H2,3H3;1H3/b8-4-;
InChIKeyXCMKDUSRUIDPIR-ZYFYRQFPSA-N
MW191.22 g/mol
LogP2.27
Rot. Bonds4

About fluoromethane;(3E)-3-(fluoromethyl)-5-(methylamino)hexa-1,3,5-trien-2-ol

fluoromethane;(3E)-3-(fluoromethyl)-5-(methylamino)hexa-1,3,5-trien-2-ol (PubChem CID 142545659) has the molecular formula C9H15F2NO and a molecular weight of 191.22 g/mol. Its IUPAC name is fluoromethane;(3E)-3-(fluoromethyl)-5-(methylamino)hexa-1,3,5-trien-2-ol.

Molecular Properties

Compound Namefluoromethane;(3E)-3-(fluoromethyl)-5-(methylamino)hexa-1,3,5-trien-2-ol
PubChem CID142545659
Molecular FormulaC9H15F2NO
Molecular Weight191.22 g/mol
Exact Mass191.11
IUPAC Namefluoromethane;(3E)-3-(fluoromethyl)-5-(methylamino)hexa-1,3,5-trien-2-ol
SMILESC=C(/C=C(/CF)C(=C)O)NC.CF
InChIInChI=1S/C8H12FNO.CH3F/c1-6(10-3)4-8(5-9)7(2)11;1-2/h4,10-11H,1-2,5H2,3H3;1H3/b8-4-;
InChIKeyXCMKDUSRUIDPIR-ZYFYRQFPSA-N
XLogP2.27
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.22
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3Z)-7-fluoro-2,3-dimethyl-4-(methylamino)octa-3,5-dien-2-ol
CID 135245737
(3E)-3-(fluoromethyl)-5-(methylamino)hexa-1,3,5-trien-2-ol
CID 142545660
1-(6-Methyl-1,2-dihydropyridin-3-yl)ethenol
CID 89985275
(3E)-4-methyl-5-(methylamino)hexa-1,3,5-trien-2-ol
CID 141962410
(3E)-5-amino-3-(fluoromethyl)hexa-1,3,5-trien-2-ol;fluoromethane
CID 142544254
(3Z,5E)-6-amino-3-methyl-5-(methylamino)hepta-1,3,5-trien-2-ol
CID 146288848
(2E,4Z)-5-methyl-6-(methylamino)hepta-2,4,6-trien-3-ol
CID 165146242
(3E)-2-methyl-5-(methylamino)hepta-1,3,5-trien-3-ol
CID 172388247

Frequently Asked Questions

What is the IUPAC name of fluoromethane;(3E)-3-(fluoromethyl)-5-(methylamino)hexa-1,3,5-trien-2-ol?
The IUPAC name of fluoromethane;(3E)-3-(fluoromethyl)-5-(methylamino)hexa-1,3,5-trien-2-ol (CID 142545659) is fluoromethane;(3E)-3-(fluoromethyl)-5-(methylamino)hexa-1,3,5-trien-2-ol.
What is the SMILES notation for fluoromethane;(3E)-3-(fluoromethyl)-5-(methylamino)hexa-1,3,5-trien-2-ol?
The canonical SMILES for fluoromethane;(3E)-3-(fluoromethyl)-5-(methylamino)hexa-1,3,5-trien-2-ol is C=C(/C=C(/CF)C(=C)O)NC.CF.
What is the InChIKey of fluoromethane;(3E)-3-(fluoromethyl)-5-(methylamino)hexa-1,3,5-trien-2-ol?
The InChIKey is XCMKDUSRUIDPIR-ZYFYRQFPSA-N. The full InChI is InChI=1S/C8H12FNO.CH3F/c1-6(10-3)4-8(5-9)7(2)11;1-2/h4,10-11H,1-2,5H2,3H3;1H3/b8-4-;.
What are the key properties of fluoromethane;(3E)-3-(fluoromethyl)-5-(methylamino)hexa-1,3,5-trien-2-ol?
fluoromethane;(3E)-3-(fluoromethyl)-5-(methylamino)hexa-1,3,5-trien-2-ol has a molecular weight of 191.22 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for fluoromethane;(3E)-3-(fluoromethyl)-5-(methylamino)hexa-1,3,5-trien-2-ol is sourced from PubChem (CID 142545659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).