(3R)-3-[[(3Z)-2-ethyl-5-fluorohexa-3,5-dienyl]amino]-4-methylpentan-2-one

C14H24FNO — CID 118964543

IUPAC(3R)-3-[[(3Z)-2-ethyl-5-fluorohexa-3,5-dienyl]amino]-4-methylpentan-2-one
SMILESC=C(F)/C=C\C(CC)CN[C@@H](C(C)=O)C(C)C
InChIInChI=1S/C14H24FNO/c1-6-13(8-7-11(4)15)9-16-14(10(2)3)12(5)17/h7-8,10,13-14,16H,4,6,9H2,1-3,5H3/b8-7-/t13?,14-/m1/s1
InChIKeyWWRMSHAYUNVDGU-WYRWCKCMSA-N
MW241.35 g/mol
LogP3.26
Rot. Bonds8

About (3R)-3-[[(3Z)-2-ethyl-5-fluorohexa-3,5-dienyl]amino]-4-methylpentan-2-one

(3R)-3-[[(3Z)-2-ethyl-5-fluorohexa-3,5-dienyl]amino]-4-methylpentan-2-one (PubChem CID 118964543) has the molecular formula C14H24FNO and a molecular weight of 241.35 g/mol. Its IUPAC name is (3R)-3-[[(3Z)-2-ethyl-5-fluorohexa-3,5-dienyl]amino]-4-methylpentan-2-one.

Molecular Properties

Compound Name(3R)-3-[[(3Z)-2-ethyl-5-fluorohexa-3,5-dienyl]amino]-4-methylpentan-2-one
PubChem CID118964543
Molecular FormulaC14H24FNO
Molecular Weight241.35 g/mol
Exact Mass241.18
IUPAC Name(3R)-3-[[(3Z)-2-ethyl-5-fluorohexa-3,5-dienyl]amino]-4-methylpentan-2-one
SMILESC=C(F)/C=C\C(CC)CN[C@@H](C(C)=O)C(C)C
InChIInChI=1S/C14H24FNO/c1-6-13(8-7-11(4)15)9-16-14(10(2)3)12(5)17/h7-8,10,13-14,16H,4,6,9H2,1-3,5H3/b8-7-/t13?,14-/m1/s1
InChIKeyWWRMSHAYUNVDGU-WYRWCKCMSA-N
XLogP3.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.35
LogP ≤ 53.26
H-Bond Donors ≤ 51
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 (3R)-3-[[(3Z)-2-ethyl-5-fluorohexa-3,5-dienyl]amino]-4-methylpentan-2-one?
The IUPAC name of (3R)-3-[[(3Z)-2-ethyl-5-fluorohexa-3,5-dienyl]amino]-4-methylpentan-2-one (CID 118964543) is (3R)-3-[[(3Z)-2-ethyl-5-fluorohexa-3,5-dienyl]amino]-4-methylpentan-2-one.
What is the SMILES notation for (3R)-3-[[(3Z)-2-ethyl-5-fluorohexa-3,5-dienyl]amino]-4-methylpentan-2-one?
The canonical SMILES for (3R)-3-[[(3Z)-2-ethyl-5-fluorohexa-3,5-dienyl]amino]-4-methylpentan-2-one is C=C(F)/C=C\C(CC)CN[C@@H](C(C)=O)C(C)C.
What is the InChIKey of (3R)-3-[[(3Z)-2-ethyl-5-fluorohexa-3,5-dienyl]amino]-4-methylpentan-2-one?
The InChIKey is WWRMSHAYUNVDGU-WYRWCKCMSA-N. The full InChI is InChI=1S/C14H24FNO/c1-6-13(8-7-11(4)15)9-16-14(10(2)3)12(5)17/h7-8,10,13-14,16H,4,6,9H2,1-3,5H3/b8-7-/t13?,14-/m1/s1.
What are the key properties of (3R)-3-[[(3Z)-2-ethyl-5-fluorohexa-3,5-dienyl]amino]-4-methylpentan-2-one?
(3R)-3-[[(3Z)-2-ethyl-5-fluorohexa-3,5-dienyl]amino]-4-methylpentan-2-one has a molecular weight of 241.35 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(3Z)-2-ethyl-5-fluorohexa-3,5-dienyl]amino]-4-methylpentan-2-one is sourced from PubChem (CID 118964543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).