3-[(4-fluorophenyl)methyl]hexa-4,5-dien-2-one

C13H13FO — CID 174873466

IUPAC3-[(4-fluorophenyl)methyl]hexa-4,5-dien-2-one
SMILESC=C=CC(Cc1ccc(F)cc1)C(C)=O
InChIInChI=1S/C13H13FO/c1-3-4-12(10(2)15)9-11-5-7-13(14)8-6-11/h4-8,12H,1,9H2,2H3
InChIKeyJXKGJKXGLYAPHQ-UHFFFAOYSA-N
MW204.24 g/mol
LogP2.91
Rot. Bonds4

About 3-[(4-fluorophenyl)methyl]hexa-4,5-dien-2-one

3-[(4-fluorophenyl)methyl]hexa-4,5-dien-2-one (PubChem CID 174873466) has the molecular formula C13H13FO and a molecular weight of 204.24 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]hexa-4,5-dien-2-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]hexa-4,5-dien-2-one
PubChem CID174873466
Molecular FormulaC13H13FO
Molecular Weight204.24 g/mol
Exact Mass204.10
IUPAC Name3-[(4-fluorophenyl)methyl]hexa-4,5-dien-2-one
SMILESC=C=CC(Cc1ccc(F)cc1)C(C)=O
InChIInChI=1S/C13H13FO/c1-3-4-12(10(2)15)9-11-5-7-13(14)8-6-11/h4-8,12H,1,9H2,2H3
InChIKeyJXKGJKXGLYAPHQ-UHFFFAOYSA-N
XLogP2.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.24
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-bromo-4-(4-fluorophenyl)butan-2-one
CID 62395510
(2S)-2-amino-3-(4-fluorophenyl)propanoic acid
CID 716312
methyl 2-[(4-fluorophenyl)methyl]-3-oxopropanoate
CID 175668864
2-[(4-fluorophenyl)methyl]-5-prop-2-enylhex-3-enedioic acid
CID 77463853
(3R)-4-(4-fluorophenyl)-3-phenylbutan-2-one
CID 129364574
N-[1-(4-fluorophenyl)butan-2-yl]acetamide
CID 167041823
2-[(4-fluorophenyl)methyl]propanedioic acid
CID 15120643
N-[(2R)-1-(4-fluorophenyl)-3-oxopropan-2-yl]acetamide
CID 87362710
prop-2-enyl 2-amino-3-(4-fluorophenyl)propanoate;hydrochloride
CID 174107784
ethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate
CID 7010712
ethane;N-[1-(4-fluorophenyl)propan-2-yl]acetamide
CID 166127802
4-[(4-fluorophenyl)methyl]-5-methylhexan-2-one
CID 165032071

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]hexa-4,5-dien-2-one?
The IUPAC name of 3-[(4-fluorophenyl)methyl]hexa-4,5-dien-2-one (CID 174873466) is 3-[(4-fluorophenyl)methyl]hexa-4,5-dien-2-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]hexa-4,5-dien-2-one?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]hexa-4,5-dien-2-one is C=C=CC(Cc1ccc(F)cc1)C(C)=O.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]hexa-4,5-dien-2-one?
The InChIKey is JXKGJKXGLYAPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FO/c1-3-4-12(10(2)15)9-11-5-7-13(14)8-6-11/h4-8,12H,1,9H2,2H3.
What are the key properties of 3-[(4-fluorophenyl)methyl]hexa-4,5-dien-2-one?
3-[(4-fluorophenyl)methyl]hexa-4,5-dien-2-one has a molecular weight of 204.24 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]hexa-4,5-dien-2-one is sourced from PubChem (CID 174873466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).