3-amino-1-[3-[(4-fluoro-4-methylcyclohexyl)methylsulfanyl]phenyl]propan-1-one

C17H24FNOS — CID 90727944

IUPAC3-amino-1-[3-[(4-fluoro-4-methylcyclohexyl)methylsulfanyl]phenyl]propan-1-one
SMILESCC1(F)CCC(CSc2cccc(C(=O)CCN)c2)CC1
InChIInChI=1S/C17H24FNOS/c1-17(18)8-5-13(6-9-17)12-21-15-4-2-3-14(11-15)16(20)7-10-19/h2-4,11,13H,5-10,12,19H2,1H3
InChIKeyFXTARNJWWDLVFW-UHFFFAOYSA-N
MW309.45 g/mol
LogP4.23
Rot. Bonds6

About 3-amino-1-[3-[(4-fluoro-4-methylcyclohexyl)methylsulfanyl]phenyl]propan-1-one

3-amino-1-[3-[(4-fluoro-4-methylcyclohexyl)methylsulfanyl]phenyl]propan-1-one (PubChem CID 90727944) has the molecular formula C17H24FNOS and a molecular weight of 309.45 g/mol. Its IUPAC name is 3-amino-1-[3-[(4-fluoro-4-methylcyclohexyl)methylsulfanyl]phenyl]propan-1-one.

Molecular Properties

Compound Name3-amino-1-[3-[(4-fluoro-4-methylcyclohexyl)methylsulfanyl]phenyl]propan-1-one
PubChem CID90727944
Molecular FormulaC17H24FNOS
Molecular Weight309.45 g/mol
Exact Mass309.16
IUPAC Name3-amino-1-[3-[(4-fluoro-4-methylcyclohexyl)methylsulfanyl]phenyl]propan-1-one
SMILESCC1(F)CCC(CSc2cccc(C(=O)CCN)c2)CC1
InChIInChI=1S/C17H24FNOS/c1-17(18)8-5-13(6-9-17)12-21-15-4-2-3-14(11-15)16(20)7-10-19/h2-4,11,13H,5-10,12,19H2,1H3
InChIKeyFXTARNJWWDLVFW-UHFFFAOYSA-N
XLogP4.23
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3-[(4-fluoro-4-methylcyclohexyl)methylsulfanyl]phenyl]propan-1-one?
The IUPAC name of 3-amino-1-[3-[(4-fluoro-4-methylcyclohexyl)methylsulfanyl]phenyl]propan-1-one (CID 90727944) is 3-amino-1-[3-[(4-fluoro-4-methylcyclohexyl)methylsulfanyl]phenyl]propan-1-one.
What is the SMILES notation for 3-amino-1-[3-[(4-fluoro-4-methylcyclohexyl)methylsulfanyl]phenyl]propan-1-one?
The canonical SMILES for 3-amino-1-[3-[(4-fluoro-4-methylcyclohexyl)methylsulfanyl]phenyl]propan-1-one is CC1(F)CCC(CSc2cccc(C(=O)CCN)c2)CC1.
What is the InChIKey of 3-amino-1-[3-[(4-fluoro-4-methylcyclohexyl)methylsulfanyl]phenyl]propan-1-one?
The InChIKey is FXTARNJWWDLVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNOS/c1-17(18)8-5-13(6-9-17)12-21-15-4-2-3-14(11-15)16(20)7-10-19/h2-4,11,13H,5-10,12,19H2,1H3.
What are the key properties of 3-amino-1-[3-[(4-fluoro-4-methylcyclohexyl)methylsulfanyl]phenyl]propan-1-one?
3-amino-1-[3-[(4-fluoro-4-methylcyclohexyl)methylsulfanyl]phenyl]propan-1-one has a molecular weight of 309.45 g/mol, XLogP of 4.23, 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-fluoro-4-methylcyclohexyl)methylsulfanyl]phenyl]propan-1-one is sourced from PubChem (CID 90727944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).