1-[4-(1-amino-4,4-difluorocyclohexyl)phenyl]ethanone

C14H17F2NO — CID 156734547

IUPAC1-[4-(1-amino-4,4-difluorocyclohexyl)phenyl]ethanone
SMILESCC(=O)c1ccc(C2(N)CCC(F)(F)CC2)cc1
InChIInChI=1S/C14H17F2NO/c1-10(18)11-2-4-12(5-3-11)13(17)6-8-14(15,16)9-7-13/h2-5H,6-9,17H2,1H3
InChIKeySTNTWZFCAMIJNB-UHFFFAOYSA-N
MW253.29 g/mol
LogP3.25
Rot. Bonds2

About 1-[4-(1-amino-4,4-difluorocyclohexyl)phenyl]ethanone

1-[4-(1-amino-4,4-difluorocyclohexyl)phenyl]ethanone (PubChem CID 156734547) has the molecular formula C14H17F2NO and a molecular weight of 253.29 g/mol. Its IUPAC name is 1-[4-(1-amino-4,4-difluorocyclohexyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(1-amino-4,4-difluorocyclohexyl)phenyl]ethanone
PubChem CID156734547
Molecular FormulaC14H17F2NO
Molecular Weight253.29 g/mol
Exact Mass253.13
IUPAC Name1-[4-(1-amino-4,4-difluorocyclohexyl)phenyl]ethanone
SMILESCC(=O)c1ccc(C2(N)CCC(F)(F)CC2)cc1
InChIInChI=1S/C14H17F2NO/c1-10(18)11-2-4-12(5-3-11)13(17)6-8-14(15,16)9-7-13/h2-5H,6-9,17H2,1H3
InChIKeySTNTWZFCAMIJNB-UHFFFAOYSA-N
XLogP3.25
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 159515104
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1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]ethanone
CID 115034874
1-[4-(1-hydroxy-3,3-dimethylcyclohexyl)phenyl]ethanone
CID 22390427
1-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]ethanone
CID 10845946
1-[4-(3-hydroxy-1-methylpiperidin-3-yl)phenyl]ethanone
CID 105492994
1-[4-[(1-fluorocyclohexyl)methyl]phenyl]ethanone
CID 84726990
1-(4-aminosulfanylphenyl)ethanone;ethane
CID 142198565
ethane;1-(4-propan-2-ylphenyl)ethanone
CID 143075063
ethane;1-(4-iodophenyl)ethanone
CID 159760217
1-(4-fluorophenyl)ethanone;methanol
CID 160697688

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-amino-4,4-difluorocyclohexyl)phenyl]ethanone?
The IUPAC name of 1-[4-(1-amino-4,4-difluorocyclohexyl)phenyl]ethanone (CID 156734547) is 1-[4-(1-amino-4,4-difluorocyclohexyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(1-amino-4,4-difluorocyclohexyl)phenyl]ethanone?
The canonical SMILES for 1-[4-(1-amino-4,4-difluorocyclohexyl)phenyl]ethanone is CC(=O)c1ccc(C2(N)CCC(F)(F)CC2)cc1.
What is the InChIKey of 1-[4-(1-amino-4,4-difluorocyclohexyl)phenyl]ethanone?
The InChIKey is STNTWZFCAMIJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO/c1-10(18)11-2-4-12(5-3-11)13(17)6-8-14(15,16)9-7-13/h2-5H,6-9,17H2,1H3.
What are the key properties of 1-[4-(1-amino-4,4-difluorocyclohexyl)phenyl]ethanone?
1-[4-(1-amino-4,4-difluorocyclohexyl)phenyl]ethanone has a molecular weight of 253.29 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-amino-4,4-difluorocyclohexyl)phenyl]ethanone is sourced from PubChem (CID 156734547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).