1-fluoro-4-methylbenzene;1-phenylpropan-2-one;(3Z,5Z)-N,N,5-triethylhepta-1,3,5-trien-2-amine

C29H40FNO — CID 143695973

IUPAC1-fluoro-4-methylbenzene;1-phenylpropan-2-one;(3Z,5Z)-N,N,5-triethylhepta-1,3,5-trien-2-amine
SMILESC=C(/C=C\C(=C/C)CC)N(CC)CC.CC(=O)Cc1ccccc1.Cc1ccc(F)cc1
InChIInChI=1S/C13H23N.C9H10O.C7H7F/c1-6-13(7-2)11-10-12(5)14(8-3)9-4;1-8(10)7-9-5-3-2-4-6-9;1-6-2-4-7(8)5-3-6/h6,10-11H,5,7-9H2,1-4H3;2-6H,7H2,1H3;2-5H,1H3/b11-10-,13-6-;;
InChIKeyJNWOEZXVMAIVAP-WJWCNEBZSA-N
MW437.64 g/mol
LogP7.71
Rot. Bonds8

About 1-fluoro-4-methylbenzene;1-phenylpropan-2-one;(3Z,5Z)-N,N,5-triethylhepta-1,3,5-trien-2-amine

1-fluoro-4-methylbenzene;1-phenylpropan-2-one;(3Z,5Z)-N,N,5-triethylhepta-1,3,5-trien-2-amine (PubChem CID 143695973) has the molecular formula C29H40FNO and a molecular weight of 437.64 g/mol. Its IUPAC name is 1-fluoro-4-methylbenzene;1-phenylpropan-2-one;(3Z,5Z)-N,N,5-triethylhepta-1,3,5-trien-2-amine.

Molecular Properties

Compound Name1-fluoro-4-methylbenzene;1-phenylpropan-2-one;(3Z,5Z)-N,N,5-triethylhepta-1,3,5-trien-2-amine
PubChem CID143695973
Molecular FormulaC29H40FNO
Molecular Weight437.64 g/mol
Exact Mass437.31
IUPAC Name1-fluoro-4-methylbenzene;1-phenylpropan-2-one;(3Z,5Z)-N,N,5-triethylhepta-1,3,5-trien-2-amine
SMILESC=C(/C=C\C(=C/C)CC)N(CC)CC.CC(=O)Cc1ccccc1.Cc1ccc(F)cc1
InChIInChI=1S/C13H23N.C9H10O.C7H7F/c1-6-13(7-2)11-10-12(5)14(8-3)9-4;1-8(10)7-9-5-3-2-4-6-9;1-6-2-4-7(8)5-3-6/h6,10-11H,5,7-9H2,1-4H3;2-6H,7H2,1H3;2-5H,1H3/b11-10-,13-6-;;
InChIKeyJNWOEZXVMAIVAP-WJWCNEBZSA-N
XLogP7.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.64
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-methylbenzene;1-phenylpropan-2-one;(3Z,5Z)-N,N,5-triethylhepta-1,3,5-trien-2-amine?
The IUPAC name of 1-fluoro-4-methylbenzene;1-phenylpropan-2-one;(3Z,5Z)-N,N,5-triethylhepta-1,3,5-trien-2-amine (CID 143695973) is 1-fluoro-4-methylbenzene;1-phenylpropan-2-one;(3Z,5Z)-N,N,5-triethylhepta-1,3,5-trien-2-amine.
What is the SMILES notation for 1-fluoro-4-methylbenzene;1-phenylpropan-2-one;(3Z,5Z)-N,N,5-triethylhepta-1,3,5-trien-2-amine?
The canonical SMILES for 1-fluoro-4-methylbenzene;1-phenylpropan-2-one;(3Z,5Z)-N,N,5-triethylhepta-1,3,5-trien-2-amine is C=C(/C=C\C(=C/C)CC)N(CC)CC.CC(=O)Cc1ccccc1.Cc1ccc(F)cc1.
What is the InChIKey of 1-fluoro-4-methylbenzene;1-phenylpropan-2-one;(3Z,5Z)-N,N,5-triethylhepta-1,3,5-trien-2-amine?
The InChIKey is JNWOEZXVMAIVAP-WJWCNEBZSA-N. The full InChI is InChI=1S/C13H23N.C9H10O.C7H7F/c1-6-13(7-2)11-10-12(5)14(8-3)9-4;1-8(10)7-9-5-3-2-4-6-9;1-6-2-4-7(8)5-3-6/h6,10-11H,5,7-9H2,1-4H3;2-6H,7H2,1H3;2-5H,1H3/b11-10-,13-6-;;.
What are the key properties of 1-fluoro-4-methylbenzene;1-phenylpropan-2-one;(3Z,5Z)-N,N,5-triethylhepta-1,3,5-trien-2-amine?
1-fluoro-4-methylbenzene;1-phenylpropan-2-one;(3Z,5Z)-N,N,5-triethylhepta-1,3,5-trien-2-amine has a molecular weight of 437.64 g/mol, XLogP of 7.71, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-methylbenzene;1-phenylpropan-2-one;(3Z,5Z)-N,N,5-triethylhepta-1,3,5-trien-2-amine is sourced from PubChem (CID 143695973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).