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

C16H21F2NOS — CID 59280868

IUPAC3-amino-1-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]propan-1-one
SMILESNCCC(=O)c1cccc(SCC2CCC(F)(F)CC2)c1
InChIInChI=1S/C16H21F2NOS/c17-16(18)7-4-12(5-8-16)11-21-14-3-1-2-13(10-14)15(20)6-9-19/h1-3,10,12H,4-9,11,19H2
InChIKeyUQWAGMQEENHXMW-UHFFFAOYSA-N
MW313.41 g/mol
LogP4.14
Rot. Bonds6

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

3-amino-1-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]propan-1-one (PubChem CID 59280868) has the molecular formula C16H21F2NOS and a molecular weight of 313.41 g/mol. Its IUPAC name is 3-amino-1-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]propan-1-one.

Molecular Properties

Compound Name3-amino-1-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]propan-1-one
PubChem CID59280868
Molecular FormulaC16H21F2NOS
Molecular Weight313.41 g/mol
Exact Mass313.13
IUPAC Name3-amino-1-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]propan-1-one
SMILESNCCC(=O)c1cccc(SCC2CCC(F)(F)CC2)c1
InChIInChI=1S/C16H21F2NOS/c17-16(18)7-4-12(5-8-16)11-21-14-3-1-2-13(10-14)15(20)6-9-19/h1-3,10,12H,4-9,11,19H2
InChIKeyUQWAGMQEENHXMW-UHFFFAOYSA-N
XLogP4.14
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-amino-1-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]propan-1-one?
The IUPAC name of 3-amino-1-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]propan-1-one (CID 59280868) is 3-amino-1-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]propan-1-one.
What is the SMILES notation for 3-amino-1-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]propan-1-one?
The canonical SMILES for 3-amino-1-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]propan-1-one is NCCC(=O)c1cccc(SCC2CCC(F)(F)CC2)c1.
What is the InChIKey of 3-amino-1-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]propan-1-one?
The InChIKey is UQWAGMQEENHXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NOS/c17-16(18)7-4-12(5-8-16)11-21-14-3-1-2-13(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)methylsulfanyl]phenyl]propan-1-one?
3-amino-1-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]propan-1-one has a molecular weight of 313.41 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]propan-1-one is sourced from PubChem (CID 59280868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).