N-[(2-butan-2-ylsulfanyl-6-fluorophenyl)methyl]cyclopropanamine

C14H20FNS — CID 114066191

IUPACN-[(2-butan-2-ylsulfanyl-6-fluorophenyl)methyl]cyclopropanamine
SMILESCCC(C)Sc1cccc(F)c1CNC1CC1
InChIInChI=1S/C14H20FNS/c1-3-10(2)17-14-6-4-5-13(15)12(14)9-16-11-7-8-11/h4-6,10-11,16H,3,7-9H2,1-2H3
InChIKeyBQIRVDVHFQMURR-UHFFFAOYSA-N
MW253.39 g/mol
LogP3.97
Rot. Bonds6

About N-[(2-butan-2-ylsulfanyl-6-fluorophenyl)methyl]cyclopropanamine

N-[(2-butan-2-ylsulfanyl-6-fluorophenyl)methyl]cyclopropanamine (PubChem CID 114066191) has the molecular formula C14H20FNS and a molecular weight of 253.39 g/mol. Its IUPAC name is N-[(2-butan-2-ylsulfanyl-6-fluorophenyl)methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[(2-butan-2-ylsulfanyl-6-fluorophenyl)methyl]cyclopropanamine
PubChem CID114066191
Molecular FormulaC14H20FNS
Molecular Weight253.39 g/mol
Exact Mass253.13
IUPAC NameN-[(2-butan-2-ylsulfanyl-6-fluorophenyl)methyl]cyclopropanamine
SMILESCCC(C)Sc1cccc(F)c1CNC1CC1
InChIInChI=1S/C14H20FNS/c1-3-10(2)17-14-6-4-5-13(15)12(14)9-16-11-7-8-11/h4-6,10-11,16H,3,7-9H2,1-2H3
InChIKeyBQIRVDVHFQMURR-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

N-[[2-fluoro-6-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]cyclopropanamine
CID 114066380
3-[2-[(cyclopropylamino)methyl]-3-fluorophenyl]sulfanyl-2-methylpropan-1-ol
CID 114066345
N-[(3-butan-2-ylsulfanyl-5-fluorophenyl)methyl]cyclopropanamine
CID 106533935
N-[(2-chloro-6-fluorophenyl)methyl]cycloheptanamine
CID 4720325
N-[(2-chloro-6-fluorophenyl)methyl]-3-methylcyclopentan-1-amine
CID 115652971
N-[(2,6-difluorophenyl)methyl]-3,5-dimethylcyclohexan-1-amine
CID 64732261
4-amino-2-[2-[(cyclopropylamino)methyl]-3-fluorophenyl]sulfanyl-1H-pyrimidin-6-one
CID 136672004
N-[(2-butylsulfanyl-6-chlorophenyl)methyl]cyclopropanamine
CID 63809780
N-[[2-(2-fluorophenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 63806637
N-[(2,6-difluorophenyl)methyl]-3-ethylcyclohexan-1-amine
CID 64742190
N-[(2-tert-butylsulfanyl-6-chlorophenyl)methyl]cyclopropanamine
CID 63805892
N-[(2,6-dichlorophenyl)methyl]-4-ethylcyclohexan-1-amine
CID 63454775

Frequently Asked Questions

What is the IUPAC name of N-[(2-butan-2-ylsulfanyl-6-fluorophenyl)methyl]cyclopropanamine?
The IUPAC name of N-[(2-butan-2-ylsulfanyl-6-fluorophenyl)methyl]cyclopropanamine (CID 114066191) is N-[(2-butan-2-ylsulfanyl-6-fluorophenyl)methyl]cyclopropanamine.
What is the SMILES notation for N-[(2-butan-2-ylsulfanyl-6-fluorophenyl)methyl]cyclopropanamine?
The canonical SMILES for N-[(2-butan-2-ylsulfanyl-6-fluorophenyl)methyl]cyclopropanamine is CCC(C)Sc1cccc(F)c1CNC1CC1.
What is the InChIKey of N-[(2-butan-2-ylsulfanyl-6-fluorophenyl)methyl]cyclopropanamine?
The InChIKey is BQIRVDVHFQMURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNS/c1-3-10(2)17-14-6-4-5-13(15)12(14)9-16-11-7-8-11/h4-6,10-11,16H,3,7-9H2,1-2H3.
What are the key properties of N-[(2-butan-2-ylsulfanyl-6-fluorophenyl)methyl]cyclopropanamine?
N-[(2-butan-2-ylsulfanyl-6-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-[(2-butan-2-ylsulfanyl-6-fluorophenyl)methyl]cyclopropanamine is sourced from PubChem (CID 114066191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).