1-(4-cyclopropylsulfanyl-3-fluorophenyl)cyclopropan-1-amine

C12H14FNS — CID 84789228

IUPAC1-(4-cyclopropylsulfanyl-3-fluorophenyl)cyclopropan-1-amine
SMILESNC1(c2ccc(SC3CC3)c(F)c2)CC1
InChIInChI=1S/C12H14FNS/c13-10-7-8(12(14)5-6-12)1-4-11(10)15-9-2-3-9/h1,4,7,9H,2-3,5-6,14H2
InChIKeyIADTXNXVELQTEE-UHFFFAOYSA-N
MW223.32 g/mol
LogP3.03
Rot. Bonds3

About 1-(4-cyclopropylsulfanyl-3-fluorophenyl)cyclopropan-1-amine

1-(4-cyclopropylsulfanyl-3-fluorophenyl)cyclopropan-1-amine (PubChem CID 84789228) has the molecular formula C12H14FNS and a molecular weight of 223.32 g/mol. Its IUPAC name is 1-(4-cyclopropylsulfanyl-3-fluorophenyl)cyclopropan-1-amine.

Molecular Properties

Compound Name1-(4-cyclopropylsulfanyl-3-fluorophenyl)cyclopropan-1-amine
PubChem CID84789228
Molecular FormulaC12H14FNS
Molecular Weight223.32 g/mol
Exact Mass223.08
IUPAC Name1-(4-cyclopropylsulfanyl-3-fluorophenyl)cyclopropan-1-amine
SMILESNC1(c2ccc(SC3CC3)c(F)c2)CC1
InChIInChI=1S/C12H14FNS/c13-10-7-8(12(14)5-6-12)1-4-11(10)15-9-2-3-9/h1,4,7,9H,2-3,5-6,14H2
InChIKeyIADTXNXVELQTEE-UHFFFAOYSA-N
XLogP3.03
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclopropylsulfanyl-3-fluorophenyl)cyclopropan-1-amine?
The IUPAC name of 1-(4-cyclopropylsulfanyl-3-fluorophenyl)cyclopropan-1-amine (CID 84789228) is 1-(4-cyclopropylsulfanyl-3-fluorophenyl)cyclopropan-1-amine.
What is the SMILES notation for 1-(4-cyclopropylsulfanyl-3-fluorophenyl)cyclopropan-1-amine?
The canonical SMILES for 1-(4-cyclopropylsulfanyl-3-fluorophenyl)cyclopropan-1-amine is NC1(c2ccc(SC3CC3)c(F)c2)CC1.
What is the InChIKey of 1-(4-cyclopropylsulfanyl-3-fluorophenyl)cyclopropan-1-amine?
The InChIKey is IADTXNXVELQTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNS/c13-10-7-8(12(14)5-6-12)1-4-11(10)15-9-2-3-9/h1,4,7,9H,2-3,5-6,14H2.
What are the key properties of 1-(4-cyclopropylsulfanyl-3-fluorophenyl)cyclopropan-1-amine?
1-(4-cyclopropylsulfanyl-3-fluorophenyl)cyclopropan-1-amine has a molecular weight of 223.32 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclopropylsulfanyl-3-fluorophenyl)cyclopropan-1-amine is sourced from PubChem (CID 84789228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).