1-fluoro-3-[4-(3-fluoropropylsulfinyl)phenyl]propan-2-amine

C12H17F2NOS — CID 129313452

IUPAC1-fluoro-3-[4-(3-fluoropropylsulfinyl)phenyl]propan-2-amine
SMILESNC(CF)Cc1ccc(S(=O)CCCF)cc1
InChIInChI=1S/C12H17F2NOS/c13-6-1-7-17(16)12-4-2-10(3-5-12)8-11(15)9-14/h2-5,11H,1,6-9,15H2
InChIKeyNRVHJLJPSITVQM-UHFFFAOYSA-N
MW261.34 g/mol
LogP1.99
Rot. Bonds7

About 1-fluoro-3-[4-(3-fluoropropylsulfinyl)phenyl]propan-2-amine

1-fluoro-3-[4-(3-fluoropropylsulfinyl)phenyl]propan-2-amine (PubChem CID 129313452) has the molecular formula C12H17F2NOS and a molecular weight of 261.34 g/mol. Its IUPAC name is 1-fluoro-3-[4-(3-fluoropropylsulfinyl)phenyl]propan-2-amine.

Molecular Properties

Compound Name1-fluoro-3-[4-(3-fluoropropylsulfinyl)phenyl]propan-2-amine
PubChem CID129313452
Molecular FormulaC12H17F2NOS
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Name1-fluoro-3-[4-(3-fluoropropylsulfinyl)phenyl]propan-2-amine
SMILESNC(CF)Cc1ccc(S(=O)CCCF)cc1
InChIInChI=1S/C12H17F2NOS/c13-6-1-7-17(16)12-4-2-10(3-5-12)8-11(15)9-14/h2-5,11H,1,6-9,15H2
InChIKeyNRVHJLJPSITVQM-UHFFFAOYSA-N
XLogP1.99
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[4-(3-fluoropropylsulfinyl)phenyl]propan-2-amine?
The IUPAC name of 1-fluoro-3-[4-(3-fluoropropylsulfinyl)phenyl]propan-2-amine (CID 129313452) is 1-fluoro-3-[4-(3-fluoropropylsulfinyl)phenyl]propan-2-amine.
What is the SMILES notation for 1-fluoro-3-[4-(3-fluoropropylsulfinyl)phenyl]propan-2-amine?
The canonical SMILES for 1-fluoro-3-[4-(3-fluoropropylsulfinyl)phenyl]propan-2-amine is NC(CF)Cc1ccc(S(=O)CCCF)cc1.
What is the InChIKey of 1-fluoro-3-[4-(3-fluoropropylsulfinyl)phenyl]propan-2-amine?
The InChIKey is NRVHJLJPSITVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NOS/c13-6-1-7-17(16)12-4-2-10(3-5-12)8-11(15)9-14/h2-5,11H,1,6-9,15H2.
What are the key properties of 1-fluoro-3-[4-(3-fluoropropylsulfinyl)phenyl]propan-2-amine?
1-fluoro-3-[4-(3-fluoropropylsulfinyl)phenyl]propan-2-amine has a molecular weight of 261.34 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[4-(3-fluoropropylsulfinyl)phenyl]propan-2-amine is sourced from PubChem (CID 129313452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).