4-[(5-chloro-2-fluorophenyl)methyl-methylamino]cyclohexan-1-one

C14H17ClFNO — CID 103046622

IUPAC4-[(5-chloro-2-fluorophenyl)methyl-methylamino]cyclohexan-1-one
SMILESCN(Cc1cc(Cl)ccc1F)C1CCC(=O)CC1
InChIInChI=1S/C14H17ClFNO/c1-17(12-3-5-13(18)6-4-12)9-10-8-11(15)2-7-14(10)16/h2,7-8,12H,3-6,9H2,1H3
InChIKeyBPCSQIMIBGSZHT-UHFFFAOYSA-N
MW269.75 g/mol
LogP3.42
Rot. Bonds3

About 4-[(5-chloro-2-fluorophenyl)methyl-methylamino]cyclohexan-1-one

4-[(5-chloro-2-fluorophenyl)methyl-methylamino]cyclohexan-1-one (PubChem CID 103046622) has the molecular formula C14H17ClFNO and a molecular weight of 269.75 g/mol. Its IUPAC name is 4-[(5-chloro-2-fluorophenyl)methyl-methylamino]cyclohexan-1-one.

Molecular Properties

Compound Name4-[(5-chloro-2-fluorophenyl)methyl-methylamino]cyclohexan-1-one
PubChem CID103046622
Molecular FormulaC14H17ClFNO
Molecular Weight269.75 g/mol
Exact Mass269.10
IUPAC Name4-[(5-chloro-2-fluorophenyl)methyl-methylamino]cyclohexan-1-one
SMILESCN(Cc1cc(Cl)ccc1F)C1CCC(=O)CC1
InChIInChI=1S/C14H17ClFNO/c1-17(12-3-5-13(18)6-4-12)9-10-8-11(15)2-7-14(10)16/h2,7-8,12H,3-6,9H2,1H3
InChIKeyBPCSQIMIBGSZHT-UHFFFAOYSA-N
XLogP3.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.75
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-fluorophenyl)methyl-methylamino]cyclohexan-1-one?
The IUPAC name of 4-[(5-chloro-2-fluorophenyl)methyl-methylamino]cyclohexan-1-one (CID 103046622) is 4-[(5-chloro-2-fluorophenyl)methyl-methylamino]cyclohexan-1-one.
What is the SMILES notation for 4-[(5-chloro-2-fluorophenyl)methyl-methylamino]cyclohexan-1-one?
The canonical SMILES for 4-[(5-chloro-2-fluorophenyl)methyl-methylamino]cyclohexan-1-one is CN(Cc1cc(Cl)ccc1F)C1CCC(=O)CC1.
What is the InChIKey of 4-[(5-chloro-2-fluorophenyl)methyl-methylamino]cyclohexan-1-one?
The InChIKey is BPCSQIMIBGSZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO/c1-17(12-3-5-13(18)6-4-12)9-10-8-11(15)2-7-14(10)16/h2,7-8,12H,3-6,9H2,1H3.
What are the key properties of 4-[(5-chloro-2-fluorophenyl)methyl-methylamino]cyclohexan-1-one?
4-[(5-chloro-2-fluorophenyl)methyl-methylamino]cyclohexan-1-one has a molecular weight of 269.75 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2-fluorophenyl)methyl-methylamino]cyclohexan-1-one is sourced from PubChem (CID 103046622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).