(4S)-5,6,7-trifluoro-3,4-dihydro-2H-chromen-4-amine;hydrochloride

C9H9ClF3NO — CID 171252159

IUPAC(4S)-5,6,7-trifluoro-3,4-dihydro-2H-chromen-4-amine;hydrochloride
SMILESCl.N[C@H]1CCOc2cc(F)c(F)c(F)c21
InChIInChI=1S/C9H8F3NO.ClH/c10-4-3-6-7(9(12)8(4)11)5(13)1-2-14-6;/h3,5H,1-2,13H2;1H/t5-;/m0./s1
InChIKeySLCOOXKPRJKZAF-JEDNCBNOSA-N
MW239.62 g/mol
LogP2.31
Rot. Bonds

About (4S)-5,6,7-trifluoro-3,4-dihydro-2H-chromen-4-amine;hydrochloride

(4S)-5,6,7-trifluoro-3,4-dihydro-2H-chromen-4-amine;hydrochloride (PubChem CID 171252159) has the molecular formula C9H9ClF3NO and a molecular weight of 239.62 g/mol. Its IUPAC name is (4S)-5,6,7-trifluoro-3,4-dihydro-2H-chromen-4-amine;hydrochloride.

Molecular Properties

Compound Name(4S)-5,6,7-trifluoro-3,4-dihydro-2H-chromen-4-amine;hydrochloride
PubChem CID171252159
Molecular FormulaC9H9ClF3NO
Molecular Weight239.62 g/mol
Exact Mass239.03
IUPAC Name(4S)-5,6,7-trifluoro-3,4-dihydro-2H-chromen-4-amine;hydrochloride
SMILESCl.N[C@H]1CCOc2cc(F)c(F)c(F)c21
InChIInChI=1S/C9H8F3NO.ClH/c10-4-3-6-7(9(12)8(4)11)5(13)1-2-14-6;/h3,5H,1-2,13H2;1H/t5-;/m0./s1
InChIKeySLCOOXKPRJKZAF-JEDNCBNOSA-N
XLogP2.31
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.62
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-5,6,7-trifluoro-3,4-dihydro-2H-chromen-4-amine;hydrochloride?
The IUPAC name of (4S)-5,6,7-trifluoro-3,4-dihydro-2H-chromen-4-amine;hydrochloride (CID 171252159) is (4S)-5,6,7-trifluoro-3,4-dihydro-2H-chromen-4-amine;hydrochloride.
What is the SMILES notation for (4S)-5,6,7-trifluoro-3,4-dihydro-2H-chromen-4-amine;hydrochloride?
The canonical SMILES for (4S)-5,6,7-trifluoro-3,4-dihydro-2H-chromen-4-amine;hydrochloride is Cl.N[C@H]1CCOc2cc(F)c(F)c(F)c21.
What is the InChIKey of (4S)-5,6,7-trifluoro-3,4-dihydro-2H-chromen-4-amine;hydrochloride?
The InChIKey is SLCOOXKPRJKZAF-JEDNCBNOSA-N. The full InChI is InChI=1S/C9H8F3NO.ClH/c10-4-3-6-7(9(12)8(4)11)5(13)1-2-14-6;/h3,5H,1-2,13H2;1H/t5-;/m0./s1.
What are the key properties of (4S)-5,6,7-trifluoro-3,4-dihydro-2H-chromen-4-amine;hydrochloride?
(4S)-5,6,7-trifluoro-3,4-dihydro-2H-chromen-4-amine;hydrochloride has a molecular weight of 239.62 g/mol, XLogP of 2.31, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5,6,7-trifluoro-3,4-dihydro-2H-chromen-4-amine;hydrochloride is sourced from PubChem (CID 171252159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).