N-[(1-amino-3,3-difluorocyclobutyl)methyl]-3-methylthietan-3-amine

C9H16F2N2S — CID 142295136

IUPACN-[(1-amino-3,3-difluorocyclobutyl)methyl]-3-methylthietan-3-amine
SMILESCC1(NCC2(N)CC(F)(F)C2)CSC1
InChIInChI=1S/C9H16F2N2S/c1-7(5-14-6-7)13-4-8(12)2-9(10,11)3-8/h13H,2-6,12H2,1H3
InChIKeyGPXQOBVIYXEVLE-UHFFFAOYSA-N
MW222.30 g/mol
LogP1.21
Rot. Bonds3

About N-[(1-amino-3,3-difluorocyclobutyl)methyl]-3-methylthietan-3-amine

N-[(1-amino-3,3-difluorocyclobutyl)methyl]-3-methylthietan-3-amine (PubChem CID 142295136) has the molecular formula C9H16F2N2S and a molecular weight of 222.30 g/mol. Its IUPAC name is N-[(1-amino-3,3-difluorocyclobutyl)methyl]-3-methylthietan-3-amine.

Molecular Properties

Compound NameN-[(1-amino-3,3-difluorocyclobutyl)methyl]-3-methylthietan-3-amine
PubChem CID142295136
Molecular FormulaC9H16F2N2S
Molecular Weight222.30 g/mol
Exact Mass222.10
IUPAC NameN-[(1-amino-3,3-difluorocyclobutyl)methyl]-3-methylthietan-3-amine
SMILESCC1(NCC2(N)CC(F)(F)C2)CSC1
InChIInChI=1S/C9H16F2N2S/c1-7(5-14-6-7)13-4-8(12)2-9(10,11)3-8/h13H,2-6,12H2,1H3
InChIKeyGPXQOBVIYXEVLE-UHFFFAOYSA-N
XLogP1.21
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.30
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1-amino-3,3-difluorocyclobutyl)methyl]-3-methyl-1,1-dioxothietan-3-amine
CID 134285068
N,N-dimethyl-1-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]cyclobutan-1-amine
CID 105416634
3-(aminomethyl)-N-(2,2-difluoroethyl)-5-methylthiolan-3-amine
CID 115406351
N,N-dimethyl-1-[(4-methylsulfanylbutylamino)methyl]cyclobutan-1-amine
CID 103088482
N,N-dimethyl-1-[(3-methylsulfanylpropylamino)methyl]cyclobutan-1-amine
CID 105415253
N'-tert-butyl-N-[(1-methylsulfanylcyclobutyl)methyl]ethane-1,2-diamine
CID 105813509

Frequently Asked Questions

What is the IUPAC name of N-[(1-amino-3,3-difluorocyclobutyl)methyl]-3-methylthietan-3-amine?
The IUPAC name of N-[(1-amino-3,3-difluorocyclobutyl)methyl]-3-methylthietan-3-amine (CID 142295136) is N-[(1-amino-3,3-difluorocyclobutyl)methyl]-3-methylthietan-3-amine.
What is the SMILES notation for N-[(1-amino-3,3-difluorocyclobutyl)methyl]-3-methylthietan-3-amine?
The canonical SMILES for N-[(1-amino-3,3-difluorocyclobutyl)methyl]-3-methylthietan-3-amine is CC1(NCC2(N)CC(F)(F)C2)CSC1.
What is the InChIKey of N-[(1-amino-3,3-difluorocyclobutyl)methyl]-3-methylthietan-3-amine?
The InChIKey is GPXQOBVIYXEVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2N2S/c1-7(5-14-6-7)13-4-8(12)2-9(10,11)3-8/h13H,2-6,12H2,1H3.
What are the key properties of N-[(1-amino-3,3-difluorocyclobutyl)methyl]-3-methylthietan-3-amine?
N-[(1-amino-3,3-difluorocyclobutyl)methyl]-3-methylthietan-3-amine has a molecular weight of 222.30 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-amino-3,3-difluorocyclobutyl)methyl]-3-methylthietan-3-amine is sourced from PubChem (CID 142295136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).