2-[(4-chloro-2-fluorophenyl)-deuteriomethyl]-4,4-dimethylcyclohexene-1-carbaldehyde

C16H18ClFO — CID 175821473

IUPAC2-[(4-chloro-2-fluorophenyl)-deuteriomethyl]-4,4-dimethylcyclohexene-1-carbaldehyde
SMILES[2H]C(C1=C(C=O)CCC(C)(C)C1)c1ccc(Cl)cc1F
InChIInChI=1S/C16H18ClFO/c1-16(2)6-5-12(10-19)13(9-16)7-11-3-4-14(17)8-15(11)18/h3-4,8,10H,5-7,9H2,1-2H3/i7D
InChIKeySHAUDBNFXJLSOS-WHRKIXHSSA-N
MW281.78 g/mol
LogP4.73
Rot. Bonds3

About 2-[(4-chloro-2-fluorophenyl)-deuteriomethyl]-4,4-dimethylcyclohexene-1-carbaldehyde

2-[(4-chloro-2-fluorophenyl)-deuteriomethyl]-4,4-dimethylcyclohexene-1-carbaldehyde (PubChem CID 175821473) has the molecular formula C16H18ClFO and a molecular weight of 281.78 g/mol. Its IUPAC name is 2-[(4-chloro-2-fluorophenyl)-deuteriomethyl]-4,4-dimethylcyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name2-[(4-chloro-2-fluorophenyl)-deuteriomethyl]-4,4-dimethylcyclohexene-1-carbaldehyde
PubChem CID175821473
Molecular FormulaC16H18ClFO
Molecular Weight281.78 g/mol
Exact Mass281.11
IUPAC Name2-[(4-chloro-2-fluorophenyl)-deuteriomethyl]-4,4-dimethylcyclohexene-1-carbaldehyde
SMILES[2H]C(C1=C(C=O)CCC(C)(C)C1)c1ccc(Cl)cc1F
InChIInChI=1S/C16H18ClFO/c1-16(2)6-5-12(10-19)13(9-16)7-11-3-4-14(17)8-15(11)18/h3-4,8,10H,5-7,9H2,1-2H3/i7D
InChIKeySHAUDBNFXJLSOS-WHRKIXHSSA-N
XLogP4.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[(4-chloro-2-fluorophenyl)-deuteriomethyl]-4,4-dimethylcyclohexene-1-carbaldehyde?
The IUPAC name of 2-[(4-chloro-2-fluorophenyl)-deuteriomethyl]-4,4-dimethylcyclohexene-1-carbaldehyde (CID 175821473) is 2-[(4-chloro-2-fluorophenyl)-deuteriomethyl]-4,4-dimethylcyclohexene-1-carbaldehyde.
What is the SMILES notation for 2-[(4-chloro-2-fluorophenyl)-deuteriomethyl]-4,4-dimethylcyclohexene-1-carbaldehyde?
The canonical SMILES for 2-[(4-chloro-2-fluorophenyl)-deuteriomethyl]-4,4-dimethylcyclohexene-1-carbaldehyde is [2H]C(C1=C(C=O)CCC(C)(C)C1)c1ccc(Cl)cc1F.
What is the InChIKey of 2-[(4-chloro-2-fluorophenyl)-deuteriomethyl]-4,4-dimethylcyclohexene-1-carbaldehyde?
The InChIKey is SHAUDBNFXJLSOS-WHRKIXHSSA-N. The full InChI is InChI=1S/C16H18ClFO/c1-16(2)6-5-12(10-19)13(9-16)7-11-3-4-14(17)8-15(11)18/h3-4,8,10H,5-7,9H2,1-2H3/i7D.
What are the key properties of 2-[(4-chloro-2-fluorophenyl)-deuteriomethyl]-4,4-dimethylcyclohexene-1-carbaldehyde?
2-[(4-chloro-2-fluorophenyl)-deuteriomethyl]-4,4-dimethylcyclohexene-1-carbaldehyde has a molecular weight of 281.78 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-fluorophenyl)-deuteriomethyl]-4,4-dimethylcyclohexene-1-carbaldehyde is sourced from PubChem (CID 175821473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).