N-[(3-butan-2-ylsulfanyl-5-fluorophenyl)methyl]cyclopropanamine

C14H20FNS — CID 106533935

IUPACN-[(3-butan-2-ylsulfanyl-5-fluorophenyl)methyl]cyclopropanamine
SMILESCCC(C)Sc1cc(F)cc(CNC2CC2)c1
InChIInChI=1S/C14H20FNS/c1-3-10(2)17-14-7-11(6-12(15)8-14)9-16-13-4-5-13/h6-8,10,13,16H,3-5,9H2,1-2H3
InChIKeyLCODYVOJAJUWIQ-UHFFFAOYSA-N
MW253.39 g/mol
LogP3.97
Rot. Bonds6

About N-[(3-butan-2-ylsulfanyl-5-fluorophenyl)methyl]cyclopropanamine

N-[(3-butan-2-ylsulfanyl-5-fluorophenyl)methyl]cyclopropanamine (PubChem CID 106533935) has the molecular formula C14H20FNS and a molecular weight of 253.39 g/mol. Its IUPAC name is N-[(3-butan-2-ylsulfanyl-5-fluorophenyl)methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[(3-butan-2-ylsulfanyl-5-fluorophenyl)methyl]cyclopropanamine
PubChem CID106533935
Molecular FormulaC14H20FNS
Molecular Weight253.39 g/mol
Exact Mass253.13
IUPAC NameN-[(3-butan-2-ylsulfanyl-5-fluorophenyl)methyl]cyclopropanamine
SMILESCCC(C)Sc1cc(F)cc(CNC2CC2)c1
InChIInChI=1S/C14H20FNS/c1-3-10(2)17-14-7-11(6-12(15)8-14)9-16-13-4-5-13/h6-8,10,13,16H,3-5,9H2,1-2H3
InChIKeyLCODYVOJAJUWIQ-UHFFFAOYSA-N
XLogP3.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(cyclopropylamino)methyl]-5-fluoro-N,N-bis(2-methylpropyl)aniline
CID 106532492
N-[[3-(3,4-dichlorophenyl)sulfanyl-5-fluorophenyl]methyl]cyclopropanamine
CID 106534221
N-[(3-fluoro-5-propan-2-ylsulfanylphenyl)methyl]ethanamine
CID 106534100
N-[[3-fluoro-5-(3-methoxyphenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 106533983
3-[(cyclopropylamino)methyl]-N-ethyl-5-fluoro-N-methylaniline
CID 106532184
3-[(cyclopropylamino)methyl]-5-fluoro-N-methyl-N-(3-methylbutan-2-yl)aniline
CID 106532266
N-[(2-butan-2-ylsulfanyl-6-fluorophenyl)methyl]cyclopropanamine
CID 114066191
N-[[3-fluoro-5-(2-propan-2-ylsulfonylethoxy)phenyl]methyl]cyclopropanamine
CID 106722555
N-[[3-[(5-chloro-2-pyridinyl)sulfanyl]-5-fluorophenyl]methyl]cyclopropanamine
CID 106534211
N-[(3,5-difluorophenyl)methyl]-1-propylpiperidin-4-amine
CID 115708311
N-[(3,5-difluorophenyl)methyl]piperidin-4-amine
CID 68801078
N-[(3-chloro-5-fluorophenyl)methyl]-4-propylcyclohexan-1-amine
CID 114452769

Frequently Asked Questions

What is the IUPAC name of N-[(3-butan-2-ylsulfanyl-5-fluorophenyl)methyl]cyclopropanamine?
The IUPAC name of N-[(3-butan-2-ylsulfanyl-5-fluorophenyl)methyl]cyclopropanamine (CID 106533935) is N-[(3-butan-2-ylsulfanyl-5-fluorophenyl)methyl]cyclopropanamine.
What is the SMILES notation for N-[(3-butan-2-ylsulfanyl-5-fluorophenyl)methyl]cyclopropanamine?
The canonical SMILES for N-[(3-butan-2-ylsulfanyl-5-fluorophenyl)methyl]cyclopropanamine is CCC(C)Sc1cc(F)cc(CNC2CC2)c1.
What is the InChIKey of N-[(3-butan-2-ylsulfanyl-5-fluorophenyl)methyl]cyclopropanamine?
The InChIKey is LCODYVOJAJUWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNS/c1-3-10(2)17-14-7-11(6-12(15)8-14)9-16-13-4-5-13/h6-8,10,13,16H,3-5,9H2,1-2H3.
What are the key properties of N-[(3-butan-2-ylsulfanyl-5-fluorophenyl)methyl]cyclopropanamine?
N-[(3-butan-2-ylsulfanyl-5-fluorophenyl)methyl]cyclopropanamine has a molecular weight of 253.39 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-butan-2-ylsulfanyl-5-fluorophenyl)methyl]cyclopropanamine is sourced from PubChem (CID 106533935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).