3-amino-1-[3-[(4,4-difluorocyclohexyl)methylsulfonyl]phenyl]propan-1-one

C16H21F2NO3S — CID 59280921

IUPAC3-amino-1-[3-[(4,4-difluorocyclohexyl)methylsulfonyl]phenyl]propan-1-one
SMILESNCCC(=O)c1cccc(S(=O)(=O)CC2CCC(F)(F)CC2)c1
InChIInChI=1S/C16H21F2NO3S/c17-16(18)7-4-12(5-8-16)11-23(21,22)14-3-1-2-13(10-14)15(20)6-9-19/h1-3,10,12H,4-9,11,19H2
InChIKeyDDQXPQPZZHFTIJ-UHFFFAOYSA-N
MW345.41 g/mol
LogP2.82
Rot. Bonds6

About 3-amino-1-[3-[(4,4-difluorocyclohexyl)methylsulfonyl]phenyl]propan-1-one

3-amino-1-[3-[(4,4-difluorocyclohexyl)methylsulfonyl]phenyl]propan-1-one (PubChem CID 59280921) has the molecular formula C16H21F2NO3S and a molecular weight of 345.41 g/mol. Its IUPAC name is 3-amino-1-[3-[(4,4-difluorocyclohexyl)methylsulfonyl]phenyl]propan-1-one.

Molecular Properties

Compound Name3-amino-1-[3-[(4,4-difluorocyclohexyl)methylsulfonyl]phenyl]propan-1-one
PubChem CID59280921
Molecular FormulaC16H21F2NO3S
Molecular Weight345.41 g/mol
Exact Mass345.12
IUPAC Name3-amino-1-[3-[(4,4-difluorocyclohexyl)methylsulfonyl]phenyl]propan-1-one
SMILESNCCC(=O)c1cccc(S(=O)(=O)CC2CCC(F)(F)CC2)c1
InChIInChI=1S/C16H21F2NO3S/c17-16(18)7-4-12(5-8-16)11-23(21,22)14-3-1-2-13(10-14)15(20)6-9-19/h1-3,10,12H,4-9,11,19H2
InChIKeyDDQXPQPZZHFTIJ-UHFFFAOYSA-N
XLogP2.82
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3-[(4,4-difluorocyclohexyl)methylsulfonyl]phenyl]propan-1-one?
The IUPAC name of 3-amino-1-[3-[(4,4-difluorocyclohexyl)methylsulfonyl]phenyl]propan-1-one (CID 59280921) is 3-amino-1-[3-[(4,4-difluorocyclohexyl)methylsulfonyl]phenyl]propan-1-one.
What is the SMILES notation for 3-amino-1-[3-[(4,4-difluorocyclohexyl)methylsulfonyl]phenyl]propan-1-one?
The canonical SMILES for 3-amino-1-[3-[(4,4-difluorocyclohexyl)methylsulfonyl]phenyl]propan-1-one is NCCC(=O)c1cccc(S(=O)(=O)CC2CCC(F)(F)CC2)c1.
What is the InChIKey of 3-amino-1-[3-[(4,4-difluorocyclohexyl)methylsulfonyl]phenyl]propan-1-one?
The InChIKey is DDQXPQPZZHFTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO3S/c17-16(18)7-4-12(5-8-16)11-23(21,22)14-3-1-2-13(10-14)15(20)6-9-19/h1-3,10,12H,4-9,11,19H2.
What are the key properties of 3-amino-1-[3-[(4,4-difluorocyclohexyl)methylsulfonyl]phenyl]propan-1-one?
3-amino-1-[3-[(4,4-difluorocyclohexyl)methylsulfonyl]phenyl]propan-1-one has a molecular weight of 345.41 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3-[(4,4-difluorocyclohexyl)methylsulfonyl]phenyl]propan-1-one is sourced from PubChem (CID 59280921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).