2-(3,3-difluorocyclohexyl)-1-(1,4-dithian-2-yl)ethanamine

C12H21F2NS2 — CID 114224884

IUPAC2-(3,3-difluorocyclohexyl)-1-(1,4-dithian-2-yl)ethanamine
SMILESNC(CC1CCCC(F)(F)C1)C1CSCCS1
InChIInChI=1S/C12H21F2NS2/c13-12(14)3-1-2-9(7-12)6-10(15)11-8-16-4-5-17-11/h9-11H,1-8,15H2
InChIKeyFZGVGKQYDAIEDQ-UHFFFAOYSA-N
MW281.44 g/mol
LogP3.38
Rot. Bonds3

About 2-(3,3-difluorocyclohexyl)-1-(1,4-dithian-2-yl)ethanamine

2-(3,3-difluorocyclohexyl)-1-(1,4-dithian-2-yl)ethanamine (PubChem CID 114224884) has the molecular formula C12H21F2NS2 and a molecular weight of 281.44 g/mol. Its IUPAC name is 2-(3,3-difluorocyclohexyl)-1-(1,4-dithian-2-yl)ethanamine.

Molecular Properties

Compound Name2-(3,3-difluorocyclohexyl)-1-(1,4-dithian-2-yl)ethanamine
PubChem CID114224884
Molecular FormulaC12H21F2NS2
Molecular Weight281.44 g/mol
Exact Mass281.11
IUPAC Name2-(3,3-difluorocyclohexyl)-1-(1,4-dithian-2-yl)ethanamine
SMILESNC(CC1CCCC(F)(F)C1)C1CSCCS1
InChIInChI=1S/C12H21F2NS2/c13-12(14)3-1-2-9(7-12)6-10(15)11-8-16-4-5-17-11/h9-11H,1-8,15H2
InChIKeyFZGVGKQYDAIEDQ-UHFFFAOYSA-N
XLogP3.38
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-Methyl-6-(2,2,2-trifluoroethyl)thian-3-amine
CID 91346030
4-[4-(Disulfanyl)cyclohexyl]-1,1,1-trifluorobutan-2-amine
CID 123307024
1-[4-(Aminomethylsulfanyl)cyclohexyl]-1,1-difluoropropan-2-amine
CID 129096040
N-[3-(trifluoromethyl)cyclohexyl]thian-4-amine
CID 43434425
N-[2-(trifluoromethyl)cyclohexyl]thian-4-amine
CID 43434513
N-[4-(trifluoromethyl)cyclohexyl]thian-4-amine
CID 43434641
N-[4-(trifluoromethyl)cyclohexyl]thian-3-amine
CID 55129689
N-[2-(trifluoromethyl)cyclohexyl]thian-3-amine
CID 55129690
N-[3-(trifluoromethyl)cyclohexyl]thian-3-amine
CID 62871811
N-(thian-2-ylmethyl)-3-(trifluoromethyl)cyclohexan-1-amine
CID 80596586
N-(thian-2-ylmethyl)-4-(trifluoromethyl)cyclohexan-1-amine
CID 80600047
N-(thian-2-ylmethyl)-2-(trifluoromethyl)cyclohexan-1-amine
CID 80600379

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluorocyclohexyl)-1-(1,4-dithian-2-yl)ethanamine?
The IUPAC name of 2-(3,3-difluorocyclohexyl)-1-(1,4-dithian-2-yl)ethanamine (CID 114224884) is 2-(3,3-difluorocyclohexyl)-1-(1,4-dithian-2-yl)ethanamine.
What is the SMILES notation for 2-(3,3-difluorocyclohexyl)-1-(1,4-dithian-2-yl)ethanamine?
The canonical SMILES for 2-(3,3-difluorocyclohexyl)-1-(1,4-dithian-2-yl)ethanamine is NC(CC1CCCC(F)(F)C1)C1CSCCS1.
What is the InChIKey of 2-(3,3-difluorocyclohexyl)-1-(1,4-dithian-2-yl)ethanamine?
The InChIKey is FZGVGKQYDAIEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NS2/c13-12(14)3-1-2-9(7-12)6-10(15)11-8-16-4-5-17-11/h9-11H,1-8,15H2.
What are the key properties of 2-(3,3-difluorocyclohexyl)-1-(1,4-dithian-2-yl)ethanamine?
2-(3,3-difluorocyclohexyl)-1-(1,4-dithian-2-yl)ethanamine has a molecular weight of 281.44 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluorocyclohexyl)-1-(1,4-dithian-2-yl)ethanamine is sourced from PubChem (CID 114224884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).