1-(3,3-difluorocyclohexyl)-N-ethyl-3-methyl-4-methylsulfanylbutan-2-amine

C14H27F2NS — CID 114225843

IUPAC1-(3,3-difluorocyclohexyl)-N-ethyl-3-methyl-4-methylsulfanylbutan-2-amine
SMILESCCNC(CC1CCCC(F)(F)C1)C(C)CSC
InChIInChI=1S/C14H27F2NS/c1-4-17-13(11(2)10-18-3)8-12-6-5-7-14(15,16)9-12/h11-13,17H,4-10H2,1-3H3
InChIKeyCSIVOKYTWQDTIB-UHFFFAOYSA-N
MW279.44 g/mol
LogP4.18
Rot. Bonds7

About 1-(3,3-difluorocyclohexyl)-N-ethyl-3-methyl-4-methylsulfanylbutan-2-amine

1-(3,3-difluorocyclohexyl)-N-ethyl-3-methyl-4-methylsulfanylbutan-2-amine (PubChem CID 114225843) has the molecular formula C14H27F2NS and a molecular weight of 279.44 g/mol. Its IUPAC name is 1-(3,3-difluorocyclohexyl)-N-ethyl-3-methyl-4-methylsulfanylbutan-2-amine.

Molecular Properties

Compound Name1-(3,3-difluorocyclohexyl)-N-ethyl-3-methyl-4-methylsulfanylbutan-2-amine
PubChem CID114225843
Molecular FormulaC14H27F2NS
Molecular Weight279.44 g/mol
Exact Mass279.18
IUPAC Name1-(3,3-difluorocyclohexyl)-N-ethyl-3-methyl-4-methylsulfanylbutan-2-amine
SMILESCCNC(CC1CCCC(F)(F)C1)C(C)CSC
InChIInChI=1S/C14H27F2NS/c1-4-17-13(11(2)10-18-3)8-12-6-5-7-14(15,16)9-12/h11-13,17H,4-10H2,1-3H3
InChIKeyCSIVOKYTWQDTIB-UHFFFAOYSA-N
XLogP4.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.44
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluorocyclohexyl)-N-ethyl-3-methyl-4-methylsulfanylbutan-2-amine?
The IUPAC name of 1-(3,3-difluorocyclohexyl)-N-ethyl-3-methyl-4-methylsulfanylbutan-2-amine (CID 114225843) is 1-(3,3-difluorocyclohexyl)-N-ethyl-3-methyl-4-methylsulfanylbutan-2-amine.
What is the SMILES notation for 1-(3,3-difluorocyclohexyl)-N-ethyl-3-methyl-4-methylsulfanylbutan-2-amine?
The canonical SMILES for 1-(3,3-difluorocyclohexyl)-N-ethyl-3-methyl-4-methylsulfanylbutan-2-amine is CCNC(CC1CCCC(F)(F)C1)C(C)CSC.
What is the InChIKey of 1-(3,3-difluorocyclohexyl)-N-ethyl-3-methyl-4-methylsulfanylbutan-2-amine?
The InChIKey is CSIVOKYTWQDTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F2NS/c1-4-17-13(11(2)10-18-3)8-12-6-5-7-14(15,16)9-12/h11-13,17H,4-10H2,1-3H3.
What are the key properties of 1-(3,3-difluorocyclohexyl)-N-ethyl-3-methyl-4-methylsulfanylbutan-2-amine?
1-(3,3-difluorocyclohexyl)-N-ethyl-3-methyl-4-methylsulfanylbutan-2-amine has a molecular weight of 279.44 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluorocyclohexyl)-N-ethyl-3-methyl-4-methylsulfanylbutan-2-amine is sourced from PubChem (CID 114225843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).