N-[4-(difluoromethylsulfanyl)phenyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine

C14H18F2N2S — CID 82853200

IUPACN-[4-(difluoromethylsulfanyl)phenyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
SMILESFC(F)Sc1ccc(NC2CCN3CCCC23)cc1
InChIInChI=1S/C14H18F2N2S/c15-14(16)19-11-5-3-10(4-6-11)17-12-7-9-18-8-1-2-13(12)18/h3-6,12-14,17H,1-2,7-9H2
InChIKeyXQCBJSXTDQGPMJ-UHFFFAOYSA-N
MW284.37 g/mol
LogP3.65
Rot. Bonds4

About N-[4-(difluoromethylsulfanyl)phenyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine

N-[4-(difluoromethylsulfanyl)phenyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (PubChem CID 82853200) has the molecular formula C14H18F2N2S and a molecular weight of 284.37 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfanyl)phenyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfanyl)phenyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
PubChem CID82853200
Molecular FormulaC14H18F2N2S
Molecular Weight284.37 g/mol
Exact Mass284.12
IUPAC NameN-[4-(difluoromethylsulfanyl)phenyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
SMILESFC(F)Sc1ccc(NC2CCN3CCCC23)cc1
InChIInChI=1S/C14H18F2N2S/c15-14(16)19-11-5-3-10(4-6-11)17-12-7-9-18-8-1-2-13(12)18/h3-6,12-14,17H,1-2,7-9H2
InChIKeyXQCBJSXTDQGPMJ-UHFFFAOYSA-N
XLogP3.65
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.37
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-bromophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853442
N-(3,4-dichlorophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853706
N-[4-(difluoromethylsulfanyl)phenyl]-2-methylthiolan-3-amine
CID 102671126
N-[4-fluoro-3-(trifluoromethyl)phenyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853733
N-(3-fluoro-4-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853624
1-[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenyl]imidazolidin-2-one
CID 82824930
4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-N-prop-2-enylbenzamide
CID 82823800
5-[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenyl]-1,2-dihydropyrazol-3-one
CID 82823553
6-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-1,4-dihydroquinoxaline-2,3-dione
CID 82824593
N-[(1R,2S)-2-piperidin-1-ylcyclopentyl]aniline
CID 86338512
N-[4-(difluoromethylsulfanyl)phenyl]-1-propylpiperidin-4-amine
CID 43673068
N-(6-imidazol-1-yl-3-pyridinyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82823555

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
The IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (CID 82853200) is N-[4-(difluoromethylsulfanyl)phenyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine.
What is the SMILES notation for N-[4-(difluoromethylsulfanyl)phenyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
The canonical SMILES for N-[4-(difluoromethylsulfanyl)phenyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine is FC(F)Sc1ccc(NC2CCN3CCCC23)cc1.
What is the InChIKey of N-[4-(difluoromethylsulfanyl)phenyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
The InChIKey is XQCBJSXTDQGPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2S/c15-14(16)19-11-5-3-10(4-6-11)17-12-7-9-18-8-1-2-13(12)18/h3-6,12-14,17H,1-2,7-9H2.
What are the key properties of N-[4-(difluoromethylsulfanyl)phenyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
N-[4-(difluoromethylsulfanyl)phenyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine has a molecular weight of 284.37 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethylsulfanyl)phenyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine is sourced from PubChem (CID 82853200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).