2-chloro-4-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-5-methoxypyrimidine;4-fluoro-4-methylcyclohexane-1-carbaldehyde;methane

C22H32ClF3N2O2 — CID 156741192

IUPAC2-chloro-4-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-5-methoxypyrimidine;4-fluoro-4-methylcyclohexane-1-carbaldehyde;methane
SMILESC.CC1(F)CCC(C=O)CC1.COc1cnc(Cl)nc1/C=C/C1CCC(F)(F)CC1
InChIInChI=1S/C13H15ClF2N2O.C8H13FO.CH4/c1-19-11-8-17-12(14)18-10(11)3-2-9-4-6-13(15,16)7-5-9;1-8(9)4-2-7(6-10)3-5-8;/h2-3,8-9H,4-7H2,1H3;6-7H,2-5H2,1H3;1H4/b3-2+;;
InChIKeyNSARYCKIKJCUNE-WTVBWJGASA-N
MW448.96 g/mol
LogP6.72
Rot. Bonds4

About 2-chloro-4-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-5-methoxypyrimidine;4-fluoro-4-methylcyclohexane-1-carbaldehyde;methane

2-chloro-4-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-5-methoxypyrimidine;4-fluoro-4-methylcyclohexane-1-carbaldehyde;methane (PubChem CID 156741192) has the molecular formula C22H32ClF3N2O2 and a molecular weight of 448.96 g/mol. Its IUPAC name is 2-chloro-4-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-5-methoxypyrimidine;4-fluoro-4-methylcyclohexane-1-carbaldehyde;methane.

Molecular Properties

Compound Name2-chloro-4-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-5-methoxypyrimidine;4-fluoro-4-methylcyclohexane-1-carbaldehyde;methane
PubChem CID156741192
Molecular FormulaC22H32ClF3N2O2
Molecular Weight448.96 g/mol
Exact Mass448.21
IUPAC Name2-chloro-4-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-5-methoxypyrimidine;4-fluoro-4-methylcyclohexane-1-carbaldehyde;methane
SMILESC.CC1(F)CCC(C=O)CC1.COc1cnc(Cl)nc1/C=C/C1CCC(F)(F)CC1
InChIInChI=1S/C13H15ClF2N2O.C8H13FO.CH4/c1-19-11-8-17-12(14)18-10(11)3-2-9-4-6-13(15,16)7-5-9;1-8(9)4-2-7(6-10)3-5-8;/h2-3,8-9H,4-7H2,1H3;6-7H,2-5H2,1H3;1H4/b3-2+;;
InChIKeyNSARYCKIKJCUNE-WTVBWJGASA-N
XLogP6.72
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.96
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-5-methoxypyrimidine;4-fluoro-4-methylcyclohexane-1-carbaldehyde;methane?
The IUPAC name of 2-chloro-4-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-5-methoxypyrimidine;4-fluoro-4-methylcyclohexane-1-carbaldehyde;methane (CID 156741192) is 2-chloro-4-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-5-methoxypyrimidine;4-fluoro-4-methylcyclohexane-1-carbaldehyde;methane.
What is the SMILES notation for 2-chloro-4-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-5-methoxypyrimidine;4-fluoro-4-methylcyclohexane-1-carbaldehyde;methane?
The canonical SMILES for 2-chloro-4-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-5-methoxypyrimidine;4-fluoro-4-methylcyclohexane-1-carbaldehyde;methane is C.CC1(F)CCC(C=O)CC1.COc1cnc(Cl)nc1/C=C/C1CCC(F)(F)CC1.
What is the InChIKey of 2-chloro-4-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-5-methoxypyrimidine;4-fluoro-4-methylcyclohexane-1-carbaldehyde;methane?
The InChIKey is NSARYCKIKJCUNE-WTVBWJGASA-N. The full InChI is InChI=1S/C13H15ClF2N2O.C8H13FO.CH4/c1-19-11-8-17-12(14)18-10(11)3-2-9-4-6-13(15,16)7-5-9;1-8(9)4-2-7(6-10)3-5-8;/h2-3,8-9H,4-7H2,1H3;6-7H,2-5H2,1H3;1H4/b3-2+;;.
What are the key properties of 2-chloro-4-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-5-methoxypyrimidine;4-fluoro-4-methylcyclohexane-1-carbaldehyde;methane?
2-chloro-4-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-5-methoxypyrimidine;4-fluoro-4-methylcyclohexane-1-carbaldehyde;methane has a molecular weight of 448.96 g/mol, XLogP of 6.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-5-methoxypyrimidine;4-fluoro-4-methylcyclohexane-1-carbaldehyde;methane is sourced from PubChem (CID 156741192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).