3-(difluoromethyl)-1-(thian-4-yl)pyrrolidin-3-amine

C10H18F2N2S — CID 115041651

IUPAC3-(difluoromethyl)-1-(thian-4-yl)pyrrolidin-3-amine
SMILESNC1(C(F)F)CCN(C2CCSCC2)C1
InChIInChI=1S/C10H18F2N2S/c11-9(12)10(13)3-4-14(7-10)8-1-5-15-6-2-8/h8-9H,1-7,13H2
InChIKeyURLNLGQSABSNFS-UHFFFAOYSA-N
MW236.33 g/mol
LogP1.55
Rot. Bonds2

About 3-(difluoromethyl)-1-(thian-4-yl)pyrrolidin-3-amine

3-(difluoromethyl)-1-(thian-4-yl)pyrrolidin-3-amine (PubChem CID 115041651) has the molecular formula C10H18F2N2S and a molecular weight of 236.33 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-(thian-4-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Name3-(difluoromethyl)-1-(thian-4-yl)pyrrolidin-3-amine
PubChem CID115041651
Molecular FormulaC10H18F2N2S
Molecular Weight236.33 g/mol
Exact Mass236.12
IUPAC Name3-(difluoromethyl)-1-(thian-4-yl)pyrrolidin-3-amine
SMILESNC1(C(F)F)CCN(C2CCSCC2)C1
InChIInChI=1S/C10H18F2N2S/c11-9(12)10(13)3-4-14(7-10)8-1-5-15-6-2-8/h8-9H,1-7,13H2
InChIKeyURLNLGQSABSNFS-UHFFFAOYSA-N
XLogP1.55
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.33
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]thiolan-3-yl]methanamine
CID 43173289
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-4-amine
CID 54927241
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine
CID 62870916
2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine
CID 79957129
N-[(3-fluoropyrrolidin-3-yl)methyl]thian-3-amine
CID 105473226
N-[(3-fluoropyrrolidin-3-yl)methyl]thian-4-amine
CID 105473227
2-(Thiolan-3-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine
CID 107132585
[2-Methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiolan-3-yl]methanamine
CID 108424065
3-[2-[3-(Trifluoromethyl)pyrrolidin-1-yl]ethyl]thiomorpholine
CID 114271889
3-(Fluoromethyl)-1-(thian-4-yl)pyrrolidin-3-amine
CID 115030968
[3-Fluoro-1-(thian-4-yl)pyrrolidin-3-yl]methanamine
CID 115030969
3-(Difluoromethyl)-1-(1,1-dioxothian-4-yl)pyrrolidin-3-amine
CID 115049969

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-(thian-4-yl)pyrrolidin-3-amine?
The IUPAC name of 3-(difluoromethyl)-1-(thian-4-yl)pyrrolidin-3-amine (CID 115041651) is 3-(difluoromethyl)-1-(thian-4-yl)pyrrolidin-3-amine.
What is the SMILES notation for 3-(difluoromethyl)-1-(thian-4-yl)pyrrolidin-3-amine?
The canonical SMILES for 3-(difluoromethyl)-1-(thian-4-yl)pyrrolidin-3-amine is NC1(C(F)F)CCN(C2CCSCC2)C1.
What is the InChIKey of 3-(difluoromethyl)-1-(thian-4-yl)pyrrolidin-3-amine?
The InChIKey is URLNLGQSABSNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F2N2S/c11-9(12)10(13)3-4-14(7-10)8-1-5-15-6-2-8/h8-9H,1-7,13H2.
What are the key properties of 3-(difluoromethyl)-1-(thian-4-yl)pyrrolidin-3-amine?
3-(difluoromethyl)-1-(thian-4-yl)pyrrolidin-3-amine has a molecular weight of 236.33 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-(thian-4-yl)pyrrolidin-3-amine is sourced from PubChem (CID 115041651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).