2-[4-(4-chloro-3,5-difluorophenyl)cyclohexyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C25H33ClF2 — CID 139870239

IUPAC2-[4-(4-chloro-3,5-difluorophenyl)cyclohexyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC/C=C/C1CCC2CC(C3CCC(c4cc(F)c(Cl)c(F)c4)CC3)CCC2C1
InChIInChI=1S/C25H33ClF2/c1-2-3-16-4-5-21-13-20(11-10-19(21)12-16)17-6-8-18(9-7-17)22-14-23(27)25(26)24(28)15-22/h2-3,14-21H,4-13H2,1H3/b3-2+
InChIKeyVSTAGFDWCVCRFU-NSCUHMNNSA-N
MW406.99 g/mol
LogP8.30
Rot. Bonds3

About 2-[4-(4-chloro-3,5-difluorophenyl)cyclohexyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-[4-(4-chloro-3,5-difluorophenyl)cyclohexyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139870239) has the molecular formula C25H33ClF2 and a molecular weight of 406.99 g/mol. Its IUPAC name is 2-[4-(4-chloro-3,5-difluorophenyl)cyclohexyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-[4-(4-chloro-3,5-difluorophenyl)cyclohexyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID139870239
Molecular FormulaC25H33ClF2
Molecular Weight406.99 g/mol
Exact Mass406.22
IUPAC Name2-[4-(4-chloro-3,5-difluorophenyl)cyclohexyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC/C=C/C1CCC2CC(C3CCC(c4cc(F)c(Cl)c(F)c4)CC3)CCC2C1
InChIInChI=1S/C25H33ClF2/c1-2-3-16-4-5-21-13-20(11-10-19(21)12-16)17-6-8-18(9-7-17)22-14-23(27)25(26)24(28)15-22/h2-3,14-21H,4-13H2,1H3/b3-2+
InChIKeyVSTAGFDWCVCRFU-NSCUHMNNSA-N
XLogP8.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.99
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[4-(4-chloro-3,5-difluorophenyl)cyclohexyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867167
2-(3,5-difluoro-4-methylphenyl)-6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868610
2-(3,5-difluoro-4-methoxyphenyl)-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384362
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22382930
(4aR,6R,8aR)-2-(4-but-2-enoxy-3,5-difluorophenyl)-6-prop-1-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 90721636
2-[4-(3,5-difluoro-4-methoxyphenyl)-3,5-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869134
2-[(E)-2-(4-chloro-3,5-difluorophenyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 142649740
2-[3-fluoro-4-(4-methylphenyl)phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868059
2-[4-(4-chloro-3,5-difluorophenyl)-3,5-difluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868293
2-[4-(3,5-difluoro-4-methylphenyl)phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870155
2-[4-[2-(4-chloro-3-fluorophenyl)ethynyl]-3-fluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868467
2,6-difluoro-4-[1,3,3-trideuterio-6-[(E)-prop-1-enyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzonitrile
CID 58840162

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-3,5-difluorophenyl)cyclohexyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-[4-(4-chloro-3,5-difluorophenyl)cyclohexyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139870239) is 2-[4-(4-chloro-3,5-difluorophenyl)cyclohexyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-[4-(4-chloro-3,5-difluorophenyl)cyclohexyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-[4-(4-chloro-3,5-difluorophenyl)cyclohexyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C/C=C/C1CCC2CC(C3CCC(c4cc(F)c(Cl)c(F)c4)CC3)CCC2C1.
What is the InChIKey of 2-[4-(4-chloro-3,5-difluorophenyl)cyclohexyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is VSTAGFDWCVCRFU-NSCUHMNNSA-N. The full InChI is InChI=1S/C25H33ClF2/c1-2-3-16-4-5-21-13-20(11-10-19(21)12-16)17-6-8-18(9-7-17)22-14-23(27)25(26)24(28)15-22/h2-3,14-21H,4-13H2,1H3/b3-2+.
What are the key properties of 2-[4-(4-chloro-3,5-difluorophenyl)cyclohexyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-[4-(4-chloro-3,5-difluorophenyl)cyclohexyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 406.99 g/mol, XLogP of 8.30, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-3,5-difluorophenyl)cyclohexyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139870239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).