ethane;1-fluoro-2-methylbenzene;N-[(3E)-hexa-1,3,5-trien-3-yl]formamide

C16H22FNO — CID 143900311

IUPACethane;1-fluoro-2-methylbenzene;N-[(3E)-hexa-1,3,5-trien-3-yl]formamide
SMILESC=C/C=C(\C=C)NC=O.CC.Cc1ccccc1F
InChIInChI=1S/C7H7F.C7H9NO.C2H6/c1-6-4-2-3-5-7(6)8;1-3-5-7(4-2)8-6-9;1-2/h2-5H,1H3;3-6H,1-2H2,(H,8,9);1-2H3/b;7-5+;
InChIKeyIHYMZQOTLGWDQU-QVSSGMAGSA-N
MW263.36 g/mol
LogP4.15
Rot. Bonds4

About ethane;1-fluoro-2-methylbenzene;N-[(3E)-hexa-1,3,5-trien-3-yl]formamide

ethane;1-fluoro-2-methylbenzene;N-[(3E)-hexa-1,3,5-trien-3-yl]formamide (PubChem CID 143900311) has the molecular formula C16H22FNO and a molecular weight of 263.36 g/mol. Its IUPAC name is ethane;1-fluoro-2-methylbenzene;N-[(3E)-hexa-1,3,5-trien-3-yl]formamide.

Molecular Properties

Compound Nameethane;1-fluoro-2-methylbenzene;N-[(3E)-hexa-1,3,5-trien-3-yl]formamide
PubChem CID143900311
Molecular FormulaC16H22FNO
Molecular Weight263.36 g/mol
Exact Mass263.17
IUPAC Nameethane;1-fluoro-2-methylbenzene;N-[(3E)-hexa-1,3,5-trien-3-yl]formamide
SMILESC=C/C=C(\C=C)NC=O.CC.Cc1ccccc1F
InChIInChI=1S/C7H7F.C7H9NO.C2H6/c1-6-4-2-3-5-7(6)8;1-3-5-7(4-2)8-6-9;1-2/h2-5H,1H3;3-6H,1-2H2,(H,8,9);1-2H3/b;7-5+;
InChIKeyIHYMZQOTLGWDQU-QVSSGMAGSA-N
XLogP4.15
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-2-methylbenzene;formaldehyde
CID 143723361
ethane;1-fluoro-2-methylbenzene;methane
CID 143320188
acetylene;ethane;1-fluoro-2-methylbenzene
CID 145259299
1-fluoro-2-methylbenzene;isocyanic acid
CID 175401975
ethane;1-fluoro-2-methylbenzene;propane
CID 143588585
acetylene;1-fluoro-2-methylbenzene
CID 175248306
1-fluoro-2-methylbenzene;phenol
CID 159985106
4-fluoro-3-methyl-N-[(2E)-penta-2,4-dien-2-yl]aniline
CID 143736258
N-[(3E)-hexa-1,3,5-trien-3-yl]benzenesulfonamide
CID 142835485
2-N-[(3E)-hexa-1,3,5-trien-3-yl]benzene-1,2-diamine
CID 143976036
prop-2-enoic acid;bis(1,2-xylene)
CID 175543794
(1E)-1-(2-methylphenyl)buta-1,3-diene-1-sulfonic acid
CID 154979456

Frequently Asked Questions

What is the IUPAC name of ethane;1-fluoro-2-methylbenzene;N-[(3E)-hexa-1,3,5-trien-3-yl]formamide?
The IUPAC name of ethane;1-fluoro-2-methylbenzene;N-[(3E)-hexa-1,3,5-trien-3-yl]formamide (CID 143900311) is ethane;1-fluoro-2-methylbenzene;N-[(3E)-hexa-1,3,5-trien-3-yl]formamide.
What is the SMILES notation for ethane;1-fluoro-2-methylbenzene;N-[(3E)-hexa-1,3,5-trien-3-yl]formamide?
The canonical SMILES for ethane;1-fluoro-2-methylbenzene;N-[(3E)-hexa-1,3,5-trien-3-yl]formamide is C=C/C=C(\C=C)NC=O.CC.Cc1ccccc1F.
What is the InChIKey of ethane;1-fluoro-2-methylbenzene;N-[(3E)-hexa-1,3,5-trien-3-yl]formamide?
The InChIKey is IHYMZQOTLGWDQU-QVSSGMAGSA-N. The full InChI is InChI=1S/C7H7F.C7H9NO.C2H6/c1-6-4-2-3-5-7(6)8;1-3-5-7(4-2)8-6-9;1-2/h2-5H,1H3;3-6H,1-2H2,(H,8,9);1-2H3/b;7-5+;.
What are the key properties of ethane;1-fluoro-2-methylbenzene;N-[(3E)-hexa-1,3,5-trien-3-yl]formamide?
ethane;1-fluoro-2-methylbenzene;N-[(3E)-hexa-1,3,5-trien-3-yl]formamide has a molecular weight of 263.36 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-fluoro-2-methylbenzene;N-[(3E)-hexa-1,3,5-trien-3-yl]formamide is sourced from PubChem (CID 143900311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).