fluoromethane;3-[(3Z)-hexa-1,3,5-trien-2-yl]aniline

C13H16FN — CID 144557554

IUPACfluoromethane;3-[(3Z)-hexa-1,3,5-trien-2-yl]aniline
SMILESC=C/C=C\C(=C)c1cccc(N)c1.CF
InChIInChI=1S/C12H13N.CH3F/c1-3-4-6-10(2)11-7-5-8-12(13)9-11;1-2/h3-9H,1-2,13H2;1H3/b6-4-;
InChIKeyXXXGAWZCBBHFGG-YHSAGPEESA-N
MW205.28 g/mol
LogP3.61
Rot. Bonds3

About fluoromethane;3-[(3Z)-hexa-1,3,5-trien-2-yl]aniline

fluoromethane;3-[(3Z)-hexa-1,3,5-trien-2-yl]aniline (PubChem CID 144557554) has the molecular formula C13H16FN and a molecular weight of 205.28 g/mol. Its IUPAC name is fluoromethane;3-[(3Z)-hexa-1,3,5-trien-2-yl]aniline.

Molecular Properties

Compound Namefluoromethane;3-[(3Z)-hexa-1,3,5-trien-2-yl]aniline
PubChem CID144557554
Molecular FormulaC13H16FN
Molecular Weight205.28 g/mol
Exact Mass205.13
IUPAC Namefluoromethane;3-[(3Z)-hexa-1,3,5-trien-2-yl]aniline
SMILESC=C/C=C\C(=C)c1cccc(N)c1.CF
InChIInChI=1S/C12H13N.CH3F/c1-3-4-6-10(2)11-7-5-8-12(13)9-11;1-2/h3-9H,1-2,13H2;1H3/b6-4-;
InChIKeyXXXGAWZCBBHFGG-YHSAGPEESA-N
XLogP3.61
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of fluoromethane;3-[(3Z)-hexa-1,3,5-trien-2-yl]aniline?
The IUPAC name of fluoromethane;3-[(3Z)-hexa-1,3,5-trien-2-yl]aniline (CID 144557554) is fluoromethane;3-[(3Z)-hexa-1,3,5-trien-2-yl]aniline.
What is the SMILES notation for fluoromethane;3-[(3Z)-hexa-1,3,5-trien-2-yl]aniline?
The canonical SMILES for fluoromethane;3-[(3Z)-hexa-1,3,5-trien-2-yl]aniline is C=C/C=C\C(=C)c1cccc(N)c1.CF.
What is the InChIKey of fluoromethane;3-[(3Z)-hexa-1,3,5-trien-2-yl]aniline?
The InChIKey is XXXGAWZCBBHFGG-YHSAGPEESA-N. The full InChI is InChI=1S/C12H13N.CH3F/c1-3-4-6-10(2)11-7-5-8-12(13)9-11;1-2/h3-9H,1-2,13H2;1H3/b6-4-;.
What are the key properties of fluoromethane;3-[(3Z)-hexa-1,3,5-trien-2-yl]aniline?
fluoromethane;3-[(3Z)-hexa-1,3,5-trien-2-yl]aniline has a molecular weight of 205.28 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for fluoromethane;3-[(3Z)-hexa-1,3,5-trien-2-yl]aniline is sourced from PubChem (CID 144557554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).