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

C16H23F2NS — CID 143954739

IUPAC3-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]propan-1-amine
SMILESNCCCc1cccc(SCC2CCC(F)(F)CC2)c1
InChIInChI=1S/C16H23F2NS/c17-16(18)8-6-14(7-9-16)12-20-15-5-1-3-13(11-15)4-2-10-19/h1,3,5,11,14H,2,4,6-10,12,19H2
InChIKeyCLCJUXXXBAUEQM-UHFFFAOYSA-N
MW299.43 g/mol
LogP4.50
Rot. Bonds6

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

3-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]propan-1-amine (PubChem CID 143954739) has the molecular formula C16H23F2NS and a molecular weight of 299.43 g/mol. Its IUPAC name is 3-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]propan-1-amine.

Molecular Properties

Compound Name3-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]propan-1-amine
PubChem CID143954739
Molecular FormulaC16H23F2NS
Molecular Weight299.43 g/mol
Exact Mass299.15
IUPAC Name3-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]propan-1-amine
SMILESNCCCc1cccc(SCC2CCC(F)(F)CC2)c1
InChIInChI=1S/C16H23F2NS/c17-16(18)8-6-14(7-9-16)12-20-15-5-1-3-13(11-15)4-2-10-19/h1,3,5,11,14H,2,4,6-10,12,19H2
InChIKeyCLCJUXXXBAUEQM-UHFFFAOYSA-N
XLogP4.50
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.43
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]propan-1-amine?
The IUPAC name of 3-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]propan-1-amine (CID 143954739) is 3-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]propan-1-amine.
What is the SMILES notation for 3-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]propan-1-amine?
The canonical SMILES for 3-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]propan-1-amine is NCCCc1cccc(SCC2CCC(F)(F)CC2)c1.
What is the InChIKey of 3-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]propan-1-amine?
The InChIKey is CLCJUXXXBAUEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2NS/c17-16(18)8-6-14(7-9-16)12-20-15-5-1-3-13(11-15)4-2-10-19/h1,3,5,11,14H,2,4,6-10,12,19H2.
What are the key properties of 3-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]propan-1-amine?
3-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]propan-1-amine has a molecular weight of 299.43 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]propan-1-amine is sourced from PubChem (CID 143954739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).