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

C8H13F2NO — CID 142544254

IUPAC(3E)-5-amino-3-(fluoromethyl)hexa-1,3,5-trien-2-ol;fluoromethane
SMILESC=C(N)/C=C(/CF)C(=C)O.CF
InChIInChI=1S/C7H10FNO.CH3F/c1-5(9)3-7(4-8)6(2)10;1-2/h3,10H,1-2,4,9H2;1H3/b7-3-;
InChIKeyXUEJTFGFYCUBKG-WYLUAFJRSA-N
MW177.19 g/mol
LogP2.01
Rot. Bonds3

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

(3E)-5-amino-3-(fluoromethyl)hexa-1,3,5-trien-2-ol;fluoromethane (PubChem CID 142544254) has the molecular formula C8H13F2NO and a molecular weight of 177.19 g/mol. Its IUPAC name is (3E)-5-amino-3-(fluoromethyl)hexa-1,3,5-trien-2-ol;fluoromethane.

Molecular Properties

Compound Name(3E)-5-amino-3-(fluoromethyl)hexa-1,3,5-trien-2-ol;fluoromethane
PubChem CID142544254
Molecular FormulaC8H13F2NO
Molecular Weight177.19 g/mol
Exact Mass177.10
IUPAC Name(3E)-5-amino-3-(fluoromethyl)hexa-1,3,5-trien-2-ol;fluoromethane
SMILESC=C(N)/C=C(/CF)C(=C)O.CF
InChIInChI=1S/C7H10FNO.CH3F/c1-5(9)3-7(4-8)6(2)10;1-2/h3,10H,1-2,4,9H2;1H3/b7-3-;
InChIKeyXUEJTFGFYCUBKG-WYLUAFJRSA-N
XLogP2.01
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.19
LogP ≤ 52.01
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

(3E)-5-amino-3-(fluoromethyl)hexa-1,3,5-trien-2-ol
CID 142544255
(3E)-3-(fluoromethyl)-5-(methylamino)hexa-1,3,5-trien-2-ol
CID 142545660
(3E)-5-amino-4-(trifluoromethyl)hexa-1,3,5-trien-2-ol
CID 143962490
fluoromethane;(3E)-3-(fluoromethyl)-5-(methylamino)hexa-1,3,5-trien-2-ol
CID 142545659
(3Z)-5-amino-3-methylhexa-1,3,5-trien-2-ol
CID 143879016
[(3Z)-5-hydroxy-4-methylhexa-1,3,5-trien-2-yl]azanium
CID 145586010
(3Z,5E)-5-amino-4-methylhepta-1,3,5-trien-2-ol
CID 145586013
(3Z)-5-amino-4-methylhexa-1,3,5-trien-2-ol
CID 145586015
3-Methylpenta-1,3-dien-2-amine;3-methylpenta-1,3-dien-2-ol
CID 158686645
(2E,4Z)-6-amino-4-methylhepta-2,4,6-trien-3-ol
CID 164035385
(3E,5Z)-7-amino-5-methylocta-1,3,5,7-tetraen-4-ol
CID 164168628

Frequently Asked Questions

What is the IUPAC name of (3E)-5-amino-3-(fluoromethyl)hexa-1,3,5-trien-2-ol;fluoromethane?
The IUPAC name of (3E)-5-amino-3-(fluoromethyl)hexa-1,3,5-trien-2-ol;fluoromethane (CID 142544254) is (3E)-5-amino-3-(fluoromethyl)hexa-1,3,5-trien-2-ol;fluoromethane.
What is the SMILES notation for (3E)-5-amino-3-(fluoromethyl)hexa-1,3,5-trien-2-ol;fluoromethane?
The canonical SMILES for (3E)-5-amino-3-(fluoromethyl)hexa-1,3,5-trien-2-ol;fluoromethane is C=C(N)/C=C(/CF)C(=C)O.CF.
What is the InChIKey of (3E)-5-amino-3-(fluoromethyl)hexa-1,3,5-trien-2-ol;fluoromethane?
The InChIKey is XUEJTFGFYCUBKG-WYLUAFJRSA-N. The full InChI is InChI=1S/C7H10FNO.CH3F/c1-5(9)3-7(4-8)6(2)10;1-2/h3,10H,1-2,4,9H2;1H3/b7-3-;.
What are the key properties of (3E)-5-amino-3-(fluoromethyl)hexa-1,3,5-trien-2-ol;fluoromethane?
(3E)-5-amino-3-(fluoromethyl)hexa-1,3,5-trien-2-ol;fluoromethane has a molecular weight of 177.19 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-amino-3-(fluoromethyl)hexa-1,3,5-trien-2-ol;fluoromethane is sourced from PubChem (CID 142544254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).