4,4-difluoro-1-[1-[3-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethyl]cyclohexane-1-carbaldehyde

C20H25F2NO — CID 144756926

IUPAC4,4-difluoro-1-[1-[3-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethyl]cyclohexane-1-carbaldehyde
SMILESC/C=C(\C=N\C)c1cccc(C(C)C2(C=O)CCC(F)(F)CC2)c1
InChIInChI=1S/C20H25F2NO/c1-4-16(13-23-3)18-7-5-6-17(12-18)15(2)19(14-24)8-10-20(21,22)11-9-19/h4-7,12-15H,8-11H2,1-3H3/b16-4+,23-13+
InChIKeyYSLWKWKNYSTZFC-QTMBYKJHSA-N
MW333.42 g/mol
LogP5.29
Rot. Bonds5

About 4,4-difluoro-1-[1-[3-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethyl]cyclohexane-1-carbaldehyde

4,4-difluoro-1-[1-[3-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethyl]cyclohexane-1-carbaldehyde (PubChem CID 144756926) has the molecular formula C20H25F2NO and a molecular weight of 333.42 g/mol. Its IUPAC name is 4,4-difluoro-1-[1-[3-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethyl]cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name4,4-difluoro-1-[1-[3-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethyl]cyclohexane-1-carbaldehyde
PubChem CID144756926
Molecular FormulaC20H25F2NO
Molecular Weight333.42 g/mol
Exact Mass333.19
IUPAC Name4,4-difluoro-1-[1-[3-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethyl]cyclohexane-1-carbaldehyde
SMILESC/C=C(\C=N\C)c1cccc(C(C)C2(C=O)CCC(F)(F)CC2)c1
InChIInChI=1S/C20H25F2NO/c1-4-16(13-23-3)18-7-5-6-17(12-18)15(2)19(14-24)8-10-20(21,22)11-9-19/h4-7,12-15H,8-11H2,1-3H3/b16-4+,23-13+
InChIKeyYSLWKWKNYSTZFC-QTMBYKJHSA-N
XLogP5.29
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.42
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-methyl-2-(3-propan-2-ylphenyl)hex-2-enal
CID 163825887
1-(6,6-difluoro-3-propylhexan-2-yl)-3-[(3E)-penta-1,3-dien-3-yl]benzene
CID 144757016
4-[3-(difluoromethyl)phenyl]-2,3-dimethyl-4-oxobutanoic acid
CID 113329072
5-chloro-N-[(4,4-difluoro-1-methylcyclohexyl)-[3-[(Z)-1-iminobut-2-en-2-yl]phenyl]methyl]-3-(2-fluorobutan-2-yl)pyridine-2-carboxamide
CID 144757012
2-[3-(1-phenylethenyl)phenyl]propanal
CID 14423576
(Z)-2-[3-(aminomethyl)phenyl]-3-methyliminoprop-1-en-1-amine
CID 170714570
1-[1-(2-methylphenyl)ethyl]cyclobutane-1-carbaldehyde
CID 175280460
3-[(2R)-3-methylbutan-2-yl]benzoic acid
CID 167265147
N-methyl-1-(3-propan-2-ylphenyl)ethanimine
CID 59110491
3-[(1S)-1-carboxyethyl]benzoic acid
CID 71587871
2-[3-[(E)-pent-2-en-3-yl]phenyl]propanoic acid
CID 59987712
methyl (2R)-2-[3-[(E)-but-2-en-2-yl]phenyl]propanoate
CID 125466881

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-[1-[3-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethyl]cyclohexane-1-carbaldehyde?
The IUPAC name of 4,4-difluoro-1-[1-[3-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethyl]cyclohexane-1-carbaldehyde (CID 144756926) is 4,4-difluoro-1-[1-[3-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethyl]cyclohexane-1-carbaldehyde.
What is the SMILES notation for 4,4-difluoro-1-[1-[3-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethyl]cyclohexane-1-carbaldehyde?
The canonical SMILES for 4,4-difluoro-1-[1-[3-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethyl]cyclohexane-1-carbaldehyde is C/C=C(\C=N\C)c1cccc(C(C)C2(C=O)CCC(F)(F)CC2)c1.
What is the InChIKey of 4,4-difluoro-1-[1-[3-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethyl]cyclohexane-1-carbaldehyde?
The InChIKey is YSLWKWKNYSTZFC-QTMBYKJHSA-N. The full InChI is InChI=1S/C20H25F2NO/c1-4-16(13-23-3)18-7-5-6-17(12-18)15(2)19(14-24)8-10-20(21,22)11-9-19/h4-7,12-15H,8-11H2,1-3H3/b16-4+,23-13+.
What are the key properties of 4,4-difluoro-1-[1-[3-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethyl]cyclohexane-1-carbaldehyde?
4,4-difluoro-1-[1-[3-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethyl]cyclohexane-1-carbaldehyde has a molecular weight of 333.42 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-[1-[3-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethyl]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 144756926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).