2-chloro-1-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]benzene

C21H22ClF — CID 19095005

IUPAC2-chloro-1-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]benzene
SMILESC/C=C/C1CCC(c2ccc(-c3ccc(F)c(Cl)c3)cc2)CC1
InChIInChI=1S/C21H22ClF/c1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)19-12-13-21(23)20(22)14-19/h2-3,8-16H,4-7H2,1H3/b3-2+
InChIKeyVYAXGNVVMXDUPB-NSCUHMNNSA-N
MW328.86 g/mol
LogP7.00
Rot. Bonds3

About 2-chloro-1-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]benzene

2-chloro-1-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]benzene (PubChem CID 19095005) has the molecular formula C21H22ClF and a molecular weight of 328.86 g/mol. Its IUPAC name is 2-chloro-1-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]benzene.

Molecular Properties

Compound Name2-chloro-1-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]benzene
PubChem CID19095005
Molecular FormulaC21H22ClF
Molecular Weight328.86 g/mol
Exact Mass328.14
IUPAC Name2-chloro-1-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]benzene
SMILESC/C=C/C1CCC(c2ccc(-c3ccc(F)c(Cl)c3)cc2)CC1
InChIInChI=1S/C21H22ClF/c1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)19-12-13-21(23)20(22)14-19/h2-3,8-16H,4-7H2,1H3/b3-2+
InChIKeyVYAXGNVVMXDUPB-NSCUHMNNSA-N
XLogP7.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.86
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-fluoro-4-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene
CID 67610570
1,3-difluoro-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]-2-(trifluoromethyl)benzene
CID 70820945
1,2-difluoro-4-[4-[4-[(E)-2-fluoroethenyl]cyclohexyl]phenyl]benzene
CID 19798866
2-ethyl-6-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]naphthalene
CID 139860723
1-[4-(3-fluoropropyl)cyclohexyl]-4-[4-[4-[(Z)-prop-1-enyl]cyclohexyl]phenyl]benzene
CID 67676134
1,2,3-trifluoro-5-[2-fluoro-4-(4-prop-1-enylcyclohexyl)phenyl]benzene
CID 54486923
ethane;1-(4-methylcyclohexyl)-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene
CID 90684814
2-[2-chloro-3-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]phenyl]oxirane
CID 89046706
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
1,2-difluoro-4-[4-[2-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]benzene
CID 54158717
2,3-difluoro-1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]-4-[2-(3,4,5-trifluorophenyl)ethyl]benzene
CID 118858785
1-chloro-4-[4-[4-(5-fluoropent-1-enyl)cyclohexyl]phenyl]benzene
CID 54385187

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]benzene?
The IUPAC name of 2-chloro-1-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]benzene (CID 19095005) is 2-chloro-1-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]benzene.
What is the SMILES notation for 2-chloro-1-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]benzene?
The canonical SMILES for 2-chloro-1-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]benzene is C/C=C/C1CCC(c2ccc(-c3ccc(F)c(Cl)c3)cc2)CC1.
What is the InChIKey of 2-chloro-1-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]benzene?
The InChIKey is VYAXGNVVMXDUPB-NSCUHMNNSA-N. The full InChI is InChI=1S/C21H22ClF/c1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)19-12-13-21(23)20(22)14-19/h2-3,8-16H,4-7H2,1H3/b3-2+.
What are the key properties of 2-chloro-1-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]benzene?
2-chloro-1-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]benzene has a molecular weight of 328.86 g/mol, XLogP of 7.00, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]benzene is sourced from PubChem (CID 19095005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).