3-(4-ethylsulfanylphenyl)-3,3-difluoro-N-methylpropan-1-amine

C12H17F2NS — CID 116838713

IUPAC3-(4-ethylsulfanylphenyl)-3,3-difluoro-N-methylpropan-1-amine
SMILESCCSc1ccc(C(F)(F)CCNC)cc1
InChIInChI=1S/C12H17F2NS/c1-3-16-11-6-4-10(5-7-11)12(13,14)8-9-15-2/h4-7,15H,3,8-9H2,1-2H3
InChIKeyYRNPCXQNUMDAPL-UHFFFAOYSA-N
MW245.34 g/mol
LogP3.50
Rot. Bonds6

About 3-(4-ethylsulfanylphenyl)-3,3-difluoro-N-methylpropan-1-amine

3-(4-ethylsulfanylphenyl)-3,3-difluoro-N-methylpropan-1-amine (PubChem CID 116838713) has the molecular formula C12H17F2NS and a molecular weight of 245.34 g/mol. Its IUPAC name is 3-(4-ethylsulfanylphenyl)-3,3-difluoro-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(4-ethylsulfanylphenyl)-3,3-difluoro-N-methylpropan-1-amine
PubChem CID116838713
Molecular FormulaC12H17F2NS
Molecular Weight245.34 g/mol
Exact Mass245.10
IUPAC Name3-(4-ethylsulfanylphenyl)-3,3-difluoro-N-methylpropan-1-amine
SMILESCCSc1ccc(C(F)(F)CCNC)cc1
InChIInChI=1S/C12H17F2NS/c1-3-16-11-6-4-10(5-7-11)12(13,14)8-9-15-2/h4-7,15H,3,8-9H2,1-2H3
InChIKeyYRNPCXQNUMDAPL-UHFFFAOYSA-N
XLogP3.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylsulfanylphenyl)-3,3-difluoro-N-methylpropan-1-amine?
The IUPAC name of 3-(4-ethylsulfanylphenyl)-3,3-difluoro-N-methylpropan-1-amine (CID 116838713) is 3-(4-ethylsulfanylphenyl)-3,3-difluoro-N-methylpropan-1-amine.
What is the SMILES notation for 3-(4-ethylsulfanylphenyl)-3,3-difluoro-N-methylpropan-1-amine?
The canonical SMILES for 3-(4-ethylsulfanylphenyl)-3,3-difluoro-N-methylpropan-1-amine is CCSc1ccc(C(F)(F)CCNC)cc1.
What is the InChIKey of 3-(4-ethylsulfanylphenyl)-3,3-difluoro-N-methylpropan-1-amine?
The InChIKey is YRNPCXQNUMDAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NS/c1-3-16-11-6-4-10(5-7-11)12(13,14)8-9-15-2/h4-7,15H,3,8-9H2,1-2H3.
What are the key properties of 3-(4-ethylsulfanylphenyl)-3,3-difluoro-N-methylpropan-1-amine?
3-(4-ethylsulfanylphenyl)-3,3-difluoro-N-methylpropan-1-amine has a molecular weight of 245.34 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylsulfanylphenyl)-3,3-difluoro-N-methylpropan-1-amine is sourced from PubChem (CID 116838713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).