(3R)-N-[(1R)-1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3,4-dihydro-2H-chromen-3-amine

C18H20FNO3S — CID 129393950

IUPAC(3R)-N-[(1R)-1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3,4-dihydro-2H-chromen-3-amine
SMILESC[C@@H](N[C@H]1COc2ccccc2C1)c1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C18H20FNO3S/c1-12(13-7-8-18(16(19)10-13)24(2,21)22)20-15-9-14-5-3-4-6-17(14)23-11-15/h3-8,10,12,15,20H,9,11H2,1-2H3/t12-,15-/m1/s1
InChIKeyANQPQBZTOYLUOX-IUODEOHRSA-N
MW349.43 g/mol
LogP2.88
Rot. Bonds4

About (3R)-N-[(1R)-1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3,4-dihydro-2H-chromen-3-amine

(3R)-N-[(1R)-1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3,4-dihydro-2H-chromen-3-amine (PubChem CID 129393950) has the molecular formula C18H20FNO3S and a molecular weight of 349.43 g/mol. Its IUPAC name is (3R)-N-[(1R)-1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3,4-dihydro-2H-chromen-3-amine.

Molecular Properties

Compound Name(3R)-N-[(1R)-1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3,4-dihydro-2H-chromen-3-amine
PubChem CID129393950
Molecular FormulaC18H20FNO3S
Molecular Weight349.43 g/mol
Exact Mass349.11
IUPAC Name(3R)-N-[(1R)-1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3,4-dihydro-2H-chromen-3-amine
SMILESC[C@@H](N[C@H]1COc2ccccc2C1)c1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C18H20FNO3S/c1-12(13-7-8-18(16(19)10-13)24(2,21)22)20-15-9-14-5-3-4-6-17(14)23-11-15/h3-8,10,12,15,20H,9,11H2,1-2H3/t12-,15-/m1/s1
InChIKeyANQPQBZTOYLUOX-IUODEOHRSA-N
XLogP2.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1R)-1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3,4-dihydro-2H-chromen-3-amine?
The IUPAC name of (3R)-N-[(1R)-1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3,4-dihydro-2H-chromen-3-amine (CID 129393950) is (3R)-N-[(1R)-1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3,4-dihydro-2H-chromen-3-amine.
What is the SMILES notation for (3R)-N-[(1R)-1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3,4-dihydro-2H-chromen-3-amine?
The canonical SMILES for (3R)-N-[(1R)-1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3,4-dihydro-2H-chromen-3-amine is C[C@@H](N[C@H]1COc2ccccc2C1)c1ccc(S(C)(=O)=O)c(F)c1.
What is the InChIKey of (3R)-N-[(1R)-1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3,4-dihydro-2H-chromen-3-amine?
The InChIKey is ANQPQBZTOYLUOX-IUODEOHRSA-N. The full InChI is InChI=1S/C18H20FNO3S/c1-12(13-7-8-18(16(19)10-13)24(2,21)22)20-15-9-14-5-3-4-6-17(14)23-11-15/h3-8,10,12,15,20H,9,11H2,1-2H3/t12-,15-/m1/s1.
What are the key properties of (3R)-N-[(1R)-1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3,4-dihydro-2H-chromen-3-amine?
(3R)-N-[(1R)-1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3,4-dihydro-2H-chromen-3-amine has a molecular weight of 349.43 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(1R)-1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3,4-dihydro-2H-chromen-3-amine is sourced from PubChem (CID 129393950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).