1-(2,3-difluoro-4-methoxyphenyl)-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene

C20H28F2O — CID 71001009

IUPAC1-(2,3-difluoro-4-methoxyphenyl)-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene
SMILESCCCCCC1CCC2C(c3ccc(OC)c(F)c3F)CCC12
InChIInChI=1S/C20H28F2O/c1-3-4-5-6-13-7-8-15-14(13)9-10-16(15)17-11-12-18(23-2)20(22)19(17)21/h11-16H,3-10H2,1-2H3
InChIKeyJSGOAMVYTWKWJE-UHFFFAOYSA-N
MW322.44 g/mol
LogP6.07
Rot. Bonds6

About 1-(2,3-difluoro-4-methoxyphenyl)-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene

1-(2,3-difluoro-4-methoxyphenyl)-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene (PubChem CID 71001009) has the molecular formula C20H28F2O and a molecular weight of 322.44 g/mol. Its IUPAC name is 1-(2,3-difluoro-4-methoxyphenyl)-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene.

Molecular Properties

Compound Name1-(2,3-difluoro-4-methoxyphenyl)-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene
PubChem CID71001009
Molecular FormulaC20H28F2O
Molecular Weight322.44 g/mol
Exact Mass322.21
IUPAC Name1-(2,3-difluoro-4-methoxyphenyl)-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene
SMILESCCCCCC1CCC2C(c3ccc(OC)c(F)c3F)CCC12
InChIInChI=1S/C20H28F2O/c1-3-4-5-6-13-7-8-15-14(13)9-10-16(15)17-11-12-18(23-2)20(22)19(17)21/h11-16H,3-10H2,1-2H3
InChIKeyJSGOAMVYTWKWJE-UHFFFAOYSA-N
XLogP6.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.44
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethoxy-2,3-difluorophenyl)-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 71001010
1-[4-(2,3-difluoro-4-methoxyphenyl)-2,3-difluorophenyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 71001170
1-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 71001176
1-[4-(2,3-difluoro-4-propoxyphenyl)-2,3-difluorophenyl]-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 71001177
2,3-difluoro-1-methoxy-4-(4-pentylcyclohexyl)benzene
CID 53418387
2-(2,3-difluoro-4-methoxyphenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837056
1-butyl-4-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 71001073
2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868521
4-[4-(4-ethoxy-2,3-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,3-difluorophenol
CID 163497672
(4-butoxy-2,3-difluorophenyl) 4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate
CID 89178196
2-(4-butylcyclohexyl)-6-(2,3-difluoro-4-methoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837372
1-[4-[4-(4-ethoxy-2,3-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,3-difluorophenyl]butan-1-ol
CID 71004190

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluoro-4-methoxyphenyl)-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
The IUPAC name of 1-(2,3-difluoro-4-methoxyphenyl)-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene (CID 71001009) is 1-(2,3-difluoro-4-methoxyphenyl)-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene.
What is the SMILES notation for 1-(2,3-difluoro-4-methoxyphenyl)-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
The canonical SMILES for 1-(2,3-difluoro-4-methoxyphenyl)-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene is CCCCCC1CCC2C(c3ccc(OC)c(F)c3F)CCC12.
What is the InChIKey of 1-(2,3-difluoro-4-methoxyphenyl)-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
The InChIKey is JSGOAMVYTWKWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F2O/c1-3-4-5-6-13-7-8-15-14(13)9-10-16(15)17-11-12-18(23-2)20(22)19(17)21/h11-16H,3-10H2,1-2H3.
What are the key properties of 1-(2,3-difluoro-4-methoxyphenyl)-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
1-(2,3-difluoro-4-methoxyphenyl)-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene has a molecular weight of 322.44 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluoro-4-methoxyphenyl)-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene is sourced from PubChem (CID 71001009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).