2-[4-(4-ethylcyclohexa-1,3-dien-1-yl)-2-fluorophenyl]-5-methylthiophene

C19H19FS — CID 177321080

IUPAC2-[4-(4-ethylcyclohexa-1,3-dien-1-yl)-2-fluorophenyl]-5-methylthiophene
SMILESCCC1=CC=C(c2ccc(-c3ccc(C)s3)c(F)c2)CC1
InChIInChI=1S/C19H19FS/c1-3-14-5-7-15(8-6-14)16-9-10-17(18(20)12-16)19-11-4-13(2)21-19/h4-5,7,9-12H,3,6,8H2,1-2H3
InChIKeyQMONQDJAAFZNOE-UHFFFAOYSA-N
MW298.43 g/mol
LogP6.38
Rot. Bonds3

About 2-[4-(4-ethylcyclohexa-1,3-dien-1-yl)-2-fluorophenyl]-5-methylthiophene

2-[4-(4-ethylcyclohexa-1,3-dien-1-yl)-2-fluorophenyl]-5-methylthiophene (PubChem CID 177321080) has the molecular formula C19H19FS and a molecular weight of 298.43 g/mol. Its IUPAC name is 2-[4-(4-ethylcyclohexa-1,3-dien-1-yl)-2-fluorophenyl]-5-methylthiophene.

Molecular Properties

Compound Name2-[4-(4-ethylcyclohexa-1,3-dien-1-yl)-2-fluorophenyl]-5-methylthiophene
PubChem CID177321080
Molecular FormulaC19H19FS
Molecular Weight298.43 g/mol
Exact Mass298.12
IUPAC Name2-[4-(4-ethylcyclohexa-1,3-dien-1-yl)-2-fluorophenyl]-5-methylthiophene
SMILESCCC1=CC=C(c2ccc(-c3ccc(C)s3)c(F)c2)CC1
InChIInChI=1S/C19H19FS/c1-3-14-5-7-15(8-6-14)16-9-10-17(18(20)12-16)19-11-4-13(2)21-19/h4-5,7,9-12H,3,6,8H2,1-2H3
InChIKeyQMONQDJAAFZNOE-UHFFFAOYSA-N
XLogP6.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.43
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethylcyclohexa-1,3-dien-1-yl)-2-fluorophenyl]-5-methylthiophene?
The IUPAC name of 2-[4-(4-ethylcyclohexa-1,3-dien-1-yl)-2-fluorophenyl]-5-methylthiophene (CID 177321080) is 2-[4-(4-ethylcyclohexa-1,3-dien-1-yl)-2-fluorophenyl]-5-methylthiophene.
What is the SMILES notation for 2-[4-(4-ethylcyclohexa-1,3-dien-1-yl)-2-fluorophenyl]-5-methylthiophene?
The canonical SMILES for 2-[4-(4-ethylcyclohexa-1,3-dien-1-yl)-2-fluorophenyl]-5-methylthiophene is CCC1=CC=C(c2ccc(-c3ccc(C)s3)c(F)c2)CC1.
What is the InChIKey of 2-[4-(4-ethylcyclohexa-1,3-dien-1-yl)-2-fluorophenyl]-5-methylthiophene?
The InChIKey is QMONQDJAAFZNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FS/c1-3-14-5-7-15(8-6-14)16-9-10-17(18(20)12-16)19-11-4-13(2)21-19/h4-5,7,9-12H,3,6,8H2,1-2H3.
What are the key properties of 2-[4-(4-ethylcyclohexa-1,3-dien-1-yl)-2-fluorophenyl]-5-methylthiophene?
2-[4-(4-ethylcyclohexa-1,3-dien-1-yl)-2-fluorophenyl]-5-methylthiophene has a molecular weight of 298.43 g/mol, XLogP of 6.38, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethylcyclohexa-1,3-dien-1-yl)-2-fluorophenyl]-5-methylthiophene is sourced from PubChem (CID 177321080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).