3-(3,3-difluoropyrrolidin-1-yl)propan-1-amine;1-fluoro-4-methylsulfanylbenzene

C14H21F3N2S — CID 171542748

IUPAC3-(3,3-difluoropyrrolidin-1-yl)propan-1-amine;1-fluoro-4-methylsulfanylbenzene
SMILESCSc1ccc(F)cc1.NCCCN1CCC(F)(F)C1
InChIInChI=1S/C7H14F2N2.C7H7FS/c8-7(9)2-5-11(6-7)4-1-3-10;1-9-7-4-2-6(8)3-5-7/h1-6,10H2;2-5H,1H3
InChIKeyAPDLRRYREZWGLD-UHFFFAOYSA-N
MW306.40 g/mol
LogP3.22
Rot. Bonds4

About 3-(3,3-difluoropyrrolidin-1-yl)propan-1-amine;1-fluoro-4-methylsulfanylbenzene

3-(3,3-difluoropyrrolidin-1-yl)propan-1-amine;1-fluoro-4-methylsulfanylbenzene (PubChem CID 171542748) has the molecular formula C14H21F3N2S and a molecular weight of 306.40 g/mol. Its IUPAC name is 3-(3,3-difluoropyrrolidin-1-yl)propan-1-amine;1-fluoro-4-methylsulfanylbenzene.

Molecular Properties

Compound Name3-(3,3-difluoropyrrolidin-1-yl)propan-1-amine;1-fluoro-4-methylsulfanylbenzene
PubChem CID171542748
Molecular FormulaC14H21F3N2S
Molecular Weight306.40 g/mol
Exact Mass306.14
IUPAC Name3-(3,3-difluoropyrrolidin-1-yl)propan-1-amine;1-fluoro-4-methylsulfanylbenzene
SMILESCSc1ccc(F)cc1.NCCCN1CCC(F)(F)C1
InChIInChI=1S/C7H14F2N2.C7H7FS/c8-7(9)2-5-11(6-7)4-1-3-10;1-9-7-4-2-6(8)3-5-7/h1-6,10H2;2-5H,1H3
InChIKeyAPDLRRYREZWGLD-UHFFFAOYSA-N
XLogP3.22
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,3-difluoropyrrolidin-1-yl)ethanamine;hydrochloride
CID 105442389
3-(3-fluoro-3-methylpyrrolidin-1-yl)propan-1-amine;hydrochloride
CID 115020907
3-(4,4-difluoroazepan-1-yl)propan-1-amine
CID 115019061
3,3-difluoro-1-heptylpyrrolidine
CID 174988522
N',N'-dimethylbutane-1,4-diamine;1-fluoro-4-methylsulfanylbenzene
CID 171543343
3-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethylpropan-1-amine
CID 117007579
1-[4-(3,3-difluoropyrrolidin-1-yl)butyl]piperazine
CID 116991618
4,4-difluoro-1-[(4-fluorophenyl)methyl]piperidine
CID 58243431
1-[(2-chloro-5-methylsulfanylphenyl)methyl]-4,4-difluoropiperidine
CID 123216144
3-[4-(4-fluorophenyl)piperidin-1-yl]propan-1-amine;dihydrochloride
CID 18326605
3-[4-(2,5-difluorophenyl)piperazin-1-yl]propan-1-amine
CID 82482240
5-[4-(4-fluorophenyl)sulfanylbutyl]-5-azaspiro[2.3]hexane
CID 171542536

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluoropyrrolidin-1-yl)propan-1-amine;1-fluoro-4-methylsulfanylbenzene?
The IUPAC name of 3-(3,3-difluoropyrrolidin-1-yl)propan-1-amine;1-fluoro-4-methylsulfanylbenzene (CID 171542748) is 3-(3,3-difluoropyrrolidin-1-yl)propan-1-amine;1-fluoro-4-methylsulfanylbenzene.
What is the SMILES notation for 3-(3,3-difluoropyrrolidin-1-yl)propan-1-amine;1-fluoro-4-methylsulfanylbenzene?
The canonical SMILES for 3-(3,3-difluoropyrrolidin-1-yl)propan-1-amine;1-fluoro-4-methylsulfanylbenzene is CSc1ccc(F)cc1.NCCCN1CCC(F)(F)C1.
What is the InChIKey of 3-(3,3-difluoropyrrolidin-1-yl)propan-1-amine;1-fluoro-4-methylsulfanylbenzene?
The InChIKey is APDLRRYREZWGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14F2N2.C7H7FS/c8-7(9)2-5-11(6-7)4-1-3-10;1-9-7-4-2-6(8)3-5-7/h1-6,10H2;2-5H,1H3.
What are the key properties of 3-(3,3-difluoropyrrolidin-1-yl)propan-1-amine;1-fluoro-4-methylsulfanylbenzene?
3-(3,3-difluoropyrrolidin-1-yl)propan-1-amine;1-fluoro-4-methylsulfanylbenzene has a molecular weight of 306.40 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluoropyrrolidin-1-yl)propan-1-amine;1-fluoro-4-methylsulfanylbenzene is sourced from PubChem (CID 171542748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).