ethane;[4-[(1E)-2-fluoro-1-(methylideneamino)buta-1,3-dienyl]phenyl]methanol

C14H18FNO — CID 170707360

IUPACethane;[4-[(1E)-2-fluoro-1-(methylideneamino)buta-1,3-dienyl]phenyl]methanol
SMILESC=C/C(F)=C(\N=C)c1ccc(CO)cc1.CC
InChIInChI=1S/C12H12FNO.C2H6/c1-3-11(13)12(14-2)10-6-4-9(8-15)5-7-10;1-2/h3-7,15H,1-2,8H2;1-2H3/b12-11+;
InChIKeyACKYKRBGGCWMPF-CALJPSDSSA-N
MW235.30 g/mol
LogP3.73
Rot. Bonds4

About ethane;[4-[(1E)-2-fluoro-1-(methylideneamino)buta-1,3-dienyl]phenyl]methanol

ethane;[4-[(1E)-2-fluoro-1-(methylideneamino)buta-1,3-dienyl]phenyl]methanol (PubChem CID 170707360) has the molecular formula C14H18FNO and a molecular weight of 235.30 g/mol. Its IUPAC name is ethane;[4-[(1E)-2-fluoro-1-(methylideneamino)buta-1,3-dienyl]phenyl]methanol.

Molecular Properties

Compound Nameethane;[4-[(1E)-2-fluoro-1-(methylideneamino)buta-1,3-dienyl]phenyl]methanol
PubChem CID170707360
Molecular FormulaC14H18FNO
Molecular Weight235.30 g/mol
Exact Mass235.14
IUPAC Nameethane;[4-[(1E)-2-fluoro-1-(methylideneamino)buta-1,3-dienyl]phenyl]methanol
SMILESC=C/C(F)=C(\N=C)c1ccc(CO)cc1.CC
InChIInChI=1S/C12H12FNO.C2H6/c1-3-11(13)12(14-2)10-6-4-9(8-15)5-7-10;1-2/h3-7,15H,1-2,8H2;1-2H3/b12-11+;
InChIKeyACKYKRBGGCWMPF-CALJPSDSSA-N
XLogP3.73
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[4-(Aminomethyl)phenyl]methanol
CID 6496943
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CID 16495025
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CID 43165042
[4-(Aminomethyl)-3-fluorophenyl]methanol
CID 68453663
(4-(Aminomethyl)-2-fluorophenyl)methanol hydrochloride
CID 71757349
[4-(Aminomethyl)-3-fluorophenyl]methanol hydrochloride
CID 165947644
4-[N-(2-Fluoroethyl)-N-methylaminomethyl]benzyl alcohol
CID 58767200
[4-[[Methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]methanol
CID 67046264
(E)-2-amino-2-[2-fluoro-4-(hydroxymethyl)phenyl]ethenol
CID 90147761
[4-[2-(Trifluoromethyl)azirin-2-yl]phenyl]methanol
CID 102162362
[4-(1,1-Diamino-2,2,2-trifluoroethyl)phenyl]methanol;ethane
CID 143325754
[4-Fluoro-3-(methylideneamino)phenyl]methanol
CID 143727816

Frequently Asked Questions

What is the IUPAC name of ethane;[4-[(1E)-2-fluoro-1-(methylideneamino)buta-1,3-dienyl]phenyl]methanol?
The IUPAC name of ethane;[4-[(1E)-2-fluoro-1-(methylideneamino)buta-1,3-dienyl]phenyl]methanol (CID 170707360) is ethane;[4-[(1E)-2-fluoro-1-(methylideneamino)buta-1,3-dienyl]phenyl]methanol.
What is the SMILES notation for ethane;[4-[(1E)-2-fluoro-1-(methylideneamino)buta-1,3-dienyl]phenyl]methanol?
The canonical SMILES for ethane;[4-[(1E)-2-fluoro-1-(methylideneamino)buta-1,3-dienyl]phenyl]methanol is C=C/C(F)=C(\N=C)c1ccc(CO)cc1.CC.
What is the InChIKey of ethane;[4-[(1E)-2-fluoro-1-(methylideneamino)buta-1,3-dienyl]phenyl]methanol?
The InChIKey is ACKYKRBGGCWMPF-CALJPSDSSA-N. The full InChI is InChI=1S/C12H12FNO.C2H6/c1-3-11(13)12(14-2)10-6-4-9(8-15)5-7-10;1-2/h3-7,15H,1-2,8H2;1-2H3/b12-11+;.
What are the key properties of ethane;[4-[(1E)-2-fluoro-1-(methylideneamino)buta-1,3-dienyl]phenyl]methanol?
ethane;[4-[(1E)-2-fluoro-1-(methylideneamino)buta-1,3-dienyl]phenyl]methanol has a molecular weight of 235.30 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[4-[(1E)-2-fluoro-1-(methylideneamino)buta-1,3-dienyl]phenyl]methanol is sourced from PubChem (CID 170707360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).