2-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C16H20FNO2 — CID 137203920

IUPAC2-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(F)C=CC(/N=C/C2=C(O)CC(C)(C)CC2=O)=CC1
InChIInChI=1S/C16H20FNO2/c1-15(2)8-13(19)12(14(20)9-15)10-18-11-4-6-16(3,17)7-5-11/h4-6,10,19H,7-9H2,1-3H3/b18-10+
InChIKeyANQZBBQYDKMHDS-VCHYOVAHSA-N
MW277.34 g/mol
LogP3.83
Rot. Bonds2

About 2-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 137203920) has the molecular formula C16H20FNO2 and a molecular weight of 277.34 g/mol. Its IUPAC name is 2-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID137203920
Molecular FormulaC16H20FNO2
Molecular Weight277.34 g/mol
Exact Mass277.15
IUPAC Name2-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(F)C=CC(/N=C/C2=C(O)CC(C)(C)CC2=O)=CC1
InChIInChI=1S/C16H20FNO2/c1-15(2)8-13(19)12(14(20)9-15)10-18-11-4-6-16(3,17)7-5-11/h4-6,10,19H,7-9H2,1-3H3/b18-10+
InChIKeyANQZBBQYDKMHDS-VCHYOVAHSA-N
XLogP3.83
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 137203920) is 2-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CC1(F)C=CC(/N=C/C2=C(O)CC(C)(C)CC2=O)=CC1.
What is the InChIKey of 2-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is ANQZBBQYDKMHDS-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H20FNO2/c1-15(2)8-13(19)12(14(20)9-15)10-18-11-4-6-16(3,17)7-5-11/h4-6,10,19H,7-9H2,1-3H3/b18-10+.
What are the key properties of 2-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 277.34 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 137203920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).