(1R)-3-fluoro-1-[5-(fluoromethylsulfanyl)cyclohepta-1,6-dien-1-yl]-1-methoxypropan-2-amine

C12H19F2NOS — CID 129313444

IUPAC(1R)-3-fluoro-1-[5-(fluoromethylsulfanyl)cyclohepta-1,6-dien-1-yl]-1-methoxypropan-2-amine
SMILESCO[C@H](C1=CCCC(SCF)C=C1)C(N)CF
InChIInChI=1S/C12H19F2NOS/c1-16-12(11(15)7-13)9-3-2-4-10(6-5-9)17-8-14/h3,5-6,10-12H,2,4,7-8,15H2,1H3/t10?,11?,12-/m1/s1
InChIKeySUPRNVAZZSYAPQ-HTAVTVPLSA-N
MW263.35 g/mol
LogP2.60
Rot. Bonds6

About (1R)-3-fluoro-1-[5-(fluoromethylsulfanyl)cyclohepta-1,6-dien-1-yl]-1-methoxypropan-2-amine

(1R)-3-fluoro-1-[5-(fluoromethylsulfanyl)cyclohepta-1,6-dien-1-yl]-1-methoxypropan-2-amine (PubChem CID 129313444) has the molecular formula C12H19F2NOS and a molecular weight of 263.35 g/mol. Its IUPAC name is (1R)-3-fluoro-1-[5-(fluoromethylsulfanyl)cyclohepta-1,6-dien-1-yl]-1-methoxypropan-2-amine.

Molecular Properties

Compound Name(1R)-3-fluoro-1-[5-(fluoromethylsulfanyl)cyclohepta-1,6-dien-1-yl]-1-methoxypropan-2-amine
PubChem CID129313444
Molecular FormulaC12H19F2NOS
Molecular Weight263.35 g/mol
Exact Mass263.12
IUPAC Name(1R)-3-fluoro-1-[5-(fluoromethylsulfanyl)cyclohepta-1,6-dien-1-yl]-1-methoxypropan-2-amine
SMILESCO[C@H](C1=CCCC(SCF)C=C1)C(N)CF
InChIInChI=1S/C12H19F2NOS/c1-16-12(11(15)7-13)9-3-2-4-10(6-5-9)17-8-14/h3,5-6,10-12H,2,4,7-8,15H2,1H3/t10?,11?,12-/m1/s1
InChIKeySUPRNVAZZSYAPQ-HTAVTVPLSA-N
XLogP2.60
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.35
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R)-3-fluoro-1-[5-(fluoromethylsulfanyl)cyclohepta-1,6-dien-1-yl]-1-methoxypropan-2-amine?
The IUPAC name of (1R)-3-fluoro-1-[5-(fluoromethylsulfanyl)cyclohepta-1,6-dien-1-yl]-1-methoxypropan-2-amine (CID 129313444) is (1R)-3-fluoro-1-[5-(fluoromethylsulfanyl)cyclohepta-1,6-dien-1-yl]-1-methoxypropan-2-amine.
What is the SMILES notation for (1R)-3-fluoro-1-[5-(fluoromethylsulfanyl)cyclohepta-1,6-dien-1-yl]-1-methoxypropan-2-amine?
The canonical SMILES for (1R)-3-fluoro-1-[5-(fluoromethylsulfanyl)cyclohepta-1,6-dien-1-yl]-1-methoxypropan-2-amine is CO[C@H](C1=CCCC(SCF)C=C1)C(N)CF.
What is the InChIKey of (1R)-3-fluoro-1-[5-(fluoromethylsulfanyl)cyclohepta-1,6-dien-1-yl]-1-methoxypropan-2-amine?
The InChIKey is SUPRNVAZZSYAPQ-HTAVTVPLSA-N. The full InChI is InChI=1S/C12H19F2NOS/c1-16-12(11(15)7-13)9-3-2-4-10(6-5-9)17-8-14/h3,5-6,10-12H,2,4,7-8,15H2,1H3/t10?,11?,12-/m1/s1.
What are the key properties of (1R)-3-fluoro-1-[5-(fluoromethylsulfanyl)cyclohepta-1,6-dien-1-yl]-1-methoxypropan-2-amine?
(1R)-3-fluoro-1-[5-(fluoromethylsulfanyl)cyclohepta-1,6-dien-1-yl]-1-methoxypropan-2-amine has a molecular weight of 263.35 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-fluoro-1-[5-(fluoromethylsulfanyl)cyclohepta-1,6-dien-1-yl]-1-methoxypropan-2-amine is sourced from PubChem (CID 129313444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).