1-fluoro-3-[(2R,3E,5E)-6-fluoro-3-methylocta-3,5-dien-2-yl]-5-(trifluoromethyl)benzene

C16H17F5 — CID 143471718

IUPAC1-fluoro-3-[(2R,3E,5E)-6-fluoro-3-methylocta-3,5-dien-2-yl]-5-(trifluoromethyl)benzene
SMILESCC/C(F)=C\C=C(/C)[C@@H](C)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H17F5/c1-4-14(17)6-5-10(2)11(3)12-7-13(16(19,20)21)9-15(18)8-12/h5-9,11H,4H2,1-3H3/b10-5+,14-6+/t11-/m1/s1
InChIKeyBMQHYJZWDQDYSR-NKCCBLOQSA-N
MW304.30 g/mol
LogP6.16
Rot. Bonds4

About 1-fluoro-3-[(2R,3E,5E)-6-fluoro-3-methylocta-3,5-dien-2-yl]-5-(trifluoromethyl)benzene

1-fluoro-3-[(2R,3E,5E)-6-fluoro-3-methylocta-3,5-dien-2-yl]-5-(trifluoromethyl)benzene (PubChem CID 143471718) has the molecular formula C16H17F5 and a molecular weight of 304.30 g/mol. Its IUPAC name is 1-fluoro-3-[(2R,3E,5E)-6-fluoro-3-methylocta-3,5-dien-2-yl]-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-fluoro-3-[(2R,3E,5E)-6-fluoro-3-methylocta-3,5-dien-2-yl]-5-(trifluoromethyl)benzene
PubChem CID143471718
Molecular FormulaC16H17F5
Molecular Weight304.30 g/mol
Exact Mass304.13
IUPAC Name1-fluoro-3-[(2R,3E,5E)-6-fluoro-3-methylocta-3,5-dien-2-yl]-5-(trifluoromethyl)benzene
SMILESCC/C(F)=C\C=C(/C)[C@@H](C)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H17F5/c1-4-14(17)6-5-10(2)11(3)12-7-13(16(19,20)21)9-15(18)8-12/h5-9,11H,4H2,1-3H3/b10-5+,14-6+/t11-/m1/s1
InChIKeyBMQHYJZWDQDYSR-NKCCBLOQSA-N
XLogP6.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.30
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

acetylene;buta-1,3-diene;1-fluoro-3-[(2R,3E,5E)-6-fluoro-3-methylocta-3,5-dien-2-yl]-5-(trifluoromethyl)benzene
CID 143471717
(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]propan-1-ol
CID 97294480
(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butan-1-ol
CID 97294441
(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butan-1-ol
CID 97294442
1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanamine
CID 18543066
1-fluoro-3-pent-1-en-3-yl-5-(trifluoromethyl)benzene
CID 118269607
(1S,2R)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylpentan-2-ol
CID 171268942
(1R,2R)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]propan-2-ol
CID 131320049
(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride
CID 171242162
(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diol
CID 175586599
(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylethanamine
CID 118492024
1-(3-methylbut-3-en-2-yl)-3,5-bis(trifluoromethyl)benzene
CID 142096836

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[(2R,3E,5E)-6-fluoro-3-methylocta-3,5-dien-2-yl]-5-(trifluoromethyl)benzene?
The IUPAC name of 1-fluoro-3-[(2R,3E,5E)-6-fluoro-3-methylocta-3,5-dien-2-yl]-5-(trifluoromethyl)benzene (CID 143471718) is 1-fluoro-3-[(2R,3E,5E)-6-fluoro-3-methylocta-3,5-dien-2-yl]-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1-fluoro-3-[(2R,3E,5E)-6-fluoro-3-methylocta-3,5-dien-2-yl]-5-(trifluoromethyl)benzene?
The canonical SMILES for 1-fluoro-3-[(2R,3E,5E)-6-fluoro-3-methylocta-3,5-dien-2-yl]-5-(trifluoromethyl)benzene is CC/C(F)=C\C=C(/C)[C@@H](C)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-fluoro-3-[(2R,3E,5E)-6-fluoro-3-methylocta-3,5-dien-2-yl]-5-(trifluoromethyl)benzene?
The InChIKey is BMQHYJZWDQDYSR-NKCCBLOQSA-N. The full InChI is InChI=1S/C16H17F5/c1-4-14(17)6-5-10(2)11(3)12-7-13(16(19,20)21)9-15(18)8-12/h5-9,11H,4H2,1-3H3/b10-5+,14-6+/t11-/m1/s1.
What are the key properties of 1-fluoro-3-[(2R,3E,5E)-6-fluoro-3-methylocta-3,5-dien-2-yl]-5-(trifluoromethyl)benzene?
1-fluoro-3-[(2R,3E,5E)-6-fluoro-3-methylocta-3,5-dien-2-yl]-5-(trifluoromethyl)benzene has a molecular weight of 304.30 g/mol, XLogP of 6.16, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[(2R,3E,5E)-6-fluoro-3-methylocta-3,5-dien-2-yl]-5-(trifluoromethyl)benzene is sourced from PubChem (CID 143471718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).