1-[2-[4-(4,4-difluorocyclohexyl)phenyl]ethynyl]-2-fluoro-4-[(E)-prop-1-enyl]benzene

C23H21F3 — CID 139730083

IUPAC1-[2-[4-(4,4-difluorocyclohexyl)phenyl]ethynyl]-2-fluoro-4-[(E)-prop-1-enyl]benzene
SMILESC/C=C/c1ccc(C#Cc2ccc(C3CCC(F)(F)CC3)cc2)c(F)c1
InChIInChI=1S/C23H21F3/c1-2-3-18-7-11-21(22(24)16-18)10-6-17-4-8-19(9-5-17)20-12-14-23(25,26)15-13-20/h2-5,7-9,11,16,20H,12-15H2,1H3/b3-2+
InChIKeyBLRCEQYOBLLWBZ-NSCUHMNNSA-N
MW354.42 g/mol
LogP6.55
Rot. Bonds2

About 1-[2-[4-(4,4-difluorocyclohexyl)phenyl]ethynyl]-2-fluoro-4-[(E)-prop-1-enyl]benzene

1-[2-[4-(4,4-difluorocyclohexyl)phenyl]ethynyl]-2-fluoro-4-[(E)-prop-1-enyl]benzene (PubChem CID 139730083) has the molecular formula C23H21F3 and a molecular weight of 354.42 g/mol. Its IUPAC name is 1-[2-[4-(4,4-difluorocyclohexyl)phenyl]ethynyl]-2-fluoro-4-[(E)-prop-1-enyl]benzene.

Molecular Properties

Compound Name1-[2-[4-(4,4-difluorocyclohexyl)phenyl]ethynyl]-2-fluoro-4-[(E)-prop-1-enyl]benzene
PubChem CID139730083
Molecular FormulaC23H21F3
Molecular Weight354.42 g/mol
Exact Mass354.16
IUPAC Name1-[2-[4-(4,4-difluorocyclohexyl)phenyl]ethynyl]-2-fluoro-4-[(E)-prop-1-enyl]benzene
SMILESC/C=C/c1ccc(C#Cc2ccc(C3CCC(F)(F)CC3)cc2)c(F)c1
InChIInChI=1S/C23H21F3/c1-2-3-18-7-11-21(22(24)16-18)10-6-17-4-8-19(9-5-17)20-12-14-23(25,26)15-13-20/h2-5,7-9,11,16,20H,12-15H2,1H3/b3-2+
InChIKeyBLRCEQYOBLLWBZ-NSCUHMNNSA-N
XLogP6.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.42
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[2-[4-(4,4-difluorocyclohexyl)phenyl]ethynyl]-2-fluoro-4-[(E)-prop-1-enyl]benzene 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

1-(4,4-difluorocyclohexyl)-4-[4-[(Z)-prop-1-enyl]phenyl]benzene
CID 70185336
2-fluoro-1-[2-[4-(4-fluorocyclohexyl)phenyl]ethynyl]-4-[(E)-undec-1-enyl]benzene
CID 139730064
1-(4,4-difluorocyclohexyl)-4-[2-[4-[(E)-non-1-enyl]phenyl]ethynyl]benzene
CID 139730020
1,3-difluoro-5-[4-[2-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]ethynyl]phenyl]-2-isothiocyanatobenzene
CID 171752426
1-[4-(4,4-difluorocyclohexyl)phenyl]-2,3-difluoro-4-prop-1-enylbenzene
CID 54024865
4-(4-ethylcyclohexyl)-1-[2-(4-ethylphenyl)ethynyl]-2-fluorobenzene
CID 14365891
2-fluoro-4-(4-propylcyclohexyl)-1-[2-(4-propylphenyl)ethynyl]benzene
CID 14365889
1-(3,3-difluorocyclohexyl)-4-(4-prop-1-enylphenyl)benzene
CID 151822303
4-[2-(2,6-difluoro-4-prop-1-enylphenyl)ethynyl]-2-fluorobenzonitrile
CID 71402741
4-chloro-2-fluoro-1-[2-[4-(4-hex-2-enoxycyclohexyl)phenyl]ethynyl]benzene
CID 139730148
1-amino-2-(2-fluoro-4-prop-1-enylphenyl)cyclobutane-1-carbonitrile
CID 123554042
1-[2-[4-(4-butoxycyclohexyl)phenyl]ethynyl]-4-chloro-2-fluorobenzene
CID 139730102

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4,4-difluorocyclohexyl)phenyl]ethynyl]-2-fluoro-4-[(E)-prop-1-enyl]benzene?
The IUPAC name of 1-[2-[4-(4,4-difluorocyclohexyl)phenyl]ethynyl]-2-fluoro-4-[(E)-prop-1-enyl]benzene (CID 139730083) is 1-[2-[4-(4,4-difluorocyclohexyl)phenyl]ethynyl]-2-fluoro-4-[(E)-prop-1-enyl]benzene.
What is the SMILES notation for 1-[2-[4-(4,4-difluorocyclohexyl)phenyl]ethynyl]-2-fluoro-4-[(E)-prop-1-enyl]benzene?
The canonical SMILES for 1-[2-[4-(4,4-difluorocyclohexyl)phenyl]ethynyl]-2-fluoro-4-[(E)-prop-1-enyl]benzene is C/C=C/c1ccc(C#Cc2ccc(C3CCC(F)(F)CC3)cc2)c(F)c1.
What is the InChIKey of 1-[2-[4-(4,4-difluorocyclohexyl)phenyl]ethynyl]-2-fluoro-4-[(E)-prop-1-enyl]benzene?
The InChIKey is BLRCEQYOBLLWBZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C23H21F3/c1-2-3-18-7-11-21(22(24)16-18)10-6-17-4-8-19(9-5-17)20-12-14-23(25,26)15-13-20/h2-5,7-9,11,16,20H,12-15H2,1H3/b3-2+.
What are the key properties of 1-[2-[4-(4,4-difluorocyclohexyl)phenyl]ethynyl]-2-fluoro-4-[(E)-prop-1-enyl]benzene?
1-[2-[4-(4,4-difluorocyclohexyl)phenyl]ethynyl]-2-fluoro-4-[(E)-prop-1-enyl]benzene has a molecular weight of 354.42 g/mol, XLogP of 6.55, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4,4-difluorocyclohexyl)phenyl]ethynyl]-2-fluoro-4-[(E)-prop-1-enyl]benzene is sourced from PubChem (CID 139730083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).