N-[2-[3-(difluoromethyl)phenyl]sulfanylethyl]-N-ethylcyclohexanamine

C17H25F2NS — CID 46190659

IUPACN-[2-[3-(difluoromethyl)phenyl]sulfanylethyl]-N-ethylcyclohexanamine
SMILESCCN(CCSc1cccc(C(F)F)c1)C1CCCCC1
InChIInChI=1S/C17H25F2NS/c1-2-20(15-8-4-3-5-9-15)11-12-21-16-10-6-7-14(13-16)17(18)19/h6-7,10,13,15,17H,2-5,8-9,11-12H2,1H3
InChIKeyXIWKJHKURFTJRC-UHFFFAOYSA-N
MW313.46 g/mol
LogP5.37
Rot. Bonds7

About N-[2-[3-(difluoromethyl)phenyl]sulfanylethyl]-N-ethylcyclohexanamine

N-[2-[3-(difluoromethyl)phenyl]sulfanylethyl]-N-ethylcyclohexanamine (PubChem CID 46190659) has the molecular formula C17H25F2NS and a molecular weight of 313.46 g/mol. Its IUPAC name is N-[2-[3-(difluoromethyl)phenyl]sulfanylethyl]-N-ethylcyclohexanamine.

Molecular Properties

Compound NameN-[2-[3-(difluoromethyl)phenyl]sulfanylethyl]-N-ethylcyclohexanamine
PubChem CID46190659
Molecular FormulaC17H25F2NS
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC NameN-[2-[3-(difluoromethyl)phenyl]sulfanylethyl]-N-ethylcyclohexanamine
SMILESCCN(CCSc1cccc(C(F)F)c1)C1CCCCC1
InChIInChI=1S/C17H25F2NS/c1-2-20(15-8-4-3-5-9-15)11-12-21-16-10-6-7-14(13-16)17(18)19/h6-7,10,13,15,17H,2-5,8-9,11-12H2,1H3
InChIKeyXIWKJHKURFTJRC-UHFFFAOYSA-N
XLogP5.37
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.46
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(difluoromethyl)phenyl]sulfanylethyl]-N-ethylcyclohexanamine?
The IUPAC name of N-[2-[3-(difluoromethyl)phenyl]sulfanylethyl]-N-ethylcyclohexanamine (CID 46190659) is N-[2-[3-(difluoromethyl)phenyl]sulfanylethyl]-N-ethylcyclohexanamine.
What is the SMILES notation for N-[2-[3-(difluoromethyl)phenyl]sulfanylethyl]-N-ethylcyclohexanamine?
The canonical SMILES for N-[2-[3-(difluoromethyl)phenyl]sulfanylethyl]-N-ethylcyclohexanamine is CCN(CCSc1cccc(C(F)F)c1)C1CCCCC1.
What is the InChIKey of N-[2-[3-(difluoromethyl)phenyl]sulfanylethyl]-N-ethylcyclohexanamine?
The InChIKey is XIWKJHKURFTJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2NS/c1-2-20(15-8-4-3-5-9-15)11-12-21-16-10-6-7-14(13-16)17(18)19/h6-7,10,13,15,17H,2-5,8-9,11-12H2,1H3.
What are the key properties of N-[2-[3-(difluoromethyl)phenyl]sulfanylethyl]-N-ethylcyclohexanamine?
N-[2-[3-(difluoromethyl)phenyl]sulfanylethyl]-N-ethylcyclohexanamine has a molecular weight of 313.46 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(difluoromethyl)phenyl]sulfanylethyl]-N-ethylcyclohexanamine is sourced from PubChem (CID 46190659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).