(4S)-2-butan-2-yl-7-fluoro-3,4-dihydro-2H-chromen-4-amine

C13H18FNO — CID 104947666

IUPAC(4S)-2-butan-2-yl-7-fluoro-3,4-dihydro-2H-chromen-4-amine
SMILESCCC(C)C1C[C@H](N)c2ccc(F)cc2O1
InChIInChI=1S/C13H18FNO/c1-3-8(2)12-7-11(15)10-5-4-9(14)6-13(10)16-12/h4-6,8,11-12H,3,7,15H2,1-2H3/t8?,11-,12?/m0/s1
InChIKeyNDQFFTFXTVMXNJ-HBWJCNCUSA-N
MW223.29 g/mol
LogP3.02
Rot. Bonds2

About (4S)-2-butan-2-yl-7-fluoro-3,4-dihydro-2H-chromen-4-amine

(4S)-2-butan-2-yl-7-fluoro-3,4-dihydro-2H-chromen-4-amine (PubChem CID 104947666) has the molecular formula C13H18FNO and a molecular weight of 223.29 g/mol. Its IUPAC name is (4S)-2-butan-2-yl-7-fluoro-3,4-dihydro-2H-chromen-4-amine.

Molecular Properties

Compound Name(4S)-2-butan-2-yl-7-fluoro-3,4-dihydro-2H-chromen-4-amine
PubChem CID104947666
Molecular FormulaC13H18FNO
Molecular Weight223.29 g/mol
Exact Mass223.14
IUPAC Name(4S)-2-butan-2-yl-7-fluoro-3,4-dihydro-2H-chromen-4-amine
SMILESCCC(C)C1C[C@H](N)c2ccc(F)cc2O1
InChIInChI=1S/C13H18FNO/c1-3-8(2)12-7-11(15)10-5-4-9(14)6-13(10)16-12/h4-6,8,11-12H,3,7,15H2,1-2H3/t8?,11-,12?/m0/s1
InChIKeyNDQFFTFXTVMXNJ-HBWJCNCUSA-N
XLogP3.02
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4S)-7-fluoro-2-(2-methylpropyl)-3,4-dihydro-2H-chromen-4-amine
CID 104947717
7-fluoro-N-methyl-2-pentan-2-yl-3,4-dihydro-2H-chromen-4-amine
CID 114713698
(4S)-7-bromo-2-pentan-3-yl-3,4-dihydro-2H-chromen-4-amine
CID 104945654
(4R)-7-fluoro-2-heptyl-3,4-dihydro-2H-chromen-4-amine
CID 104947821
7-fluoro-2-(2-phenylpropyl)-3,4-dihydro-2H-chromen-4-amine
CID 114710317
(4R)-7-fluoro-2-(2-methylsulfanylethyl)-3,4-dihydro-2H-chromen-4-amine
CID 104947818
2-(3,5-difluorophenyl)-7-fluoro-3,4-dihydro-2H-chromen-4-amine
CID 106534742
7-fluoro-2-(1-methoxypropan-2-yl)-N-propyl-3,4-dihydro-2H-chromen-4-amine
CID 114713911
(4R)-2-(2,3-dichlorophenyl)-7-fluoro-3,4-dihydro-2H-chromen-4-amine
CID 104947901
(4R)-2-pentan-3-yl-3,4-dihydro-2H-chromen-4-amine
CID 104946122
7-fluoro-2-(5-methyloxolan-2-yl)-3,4-dihydro-2H-chromen-4-amine
CID 114710240
2-(2,5-dimethylphenyl)-7-fluoro-3,4-dihydro-2H-chromen-4-amine
CID 114710248

Frequently Asked Questions

What is the IUPAC name of (4S)-2-butan-2-yl-7-fluoro-3,4-dihydro-2H-chromen-4-amine?
The IUPAC name of (4S)-2-butan-2-yl-7-fluoro-3,4-dihydro-2H-chromen-4-amine (CID 104947666) is (4S)-2-butan-2-yl-7-fluoro-3,4-dihydro-2H-chromen-4-amine.
What is the SMILES notation for (4S)-2-butan-2-yl-7-fluoro-3,4-dihydro-2H-chromen-4-amine?
The canonical SMILES for (4S)-2-butan-2-yl-7-fluoro-3,4-dihydro-2H-chromen-4-amine is CCC(C)C1C[C@H](N)c2ccc(F)cc2O1.
What is the InChIKey of (4S)-2-butan-2-yl-7-fluoro-3,4-dihydro-2H-chromen-4-amine?
The InChIKey is NDQFFTFXTVMXNJ-HBWJCNCUSA-N. The full InChI is InChI=1S/C13H18FNO/c1-3-8(2)12-7-11(15)10-5-4-9(14)6-13(10)16-12/h4-6,8,11-12H,3,7,15H2,1-2H3/t8?,11-,12?/m0/s1.
What are the key properties of (4S)-2-butan-2-yl-7-fluoro-3,4-dihydro-2H-chromen-4-amine?
(4S)-2-butan-2-yl-7-fluoro-3,4-dihydro-2H-chromen-4-amine has a molecular weight of 223.29 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-butan-2-yl-7-fluoro-3,4-dihydro-2H-chromen-4-amine is sourced from PubChem (CID 104947666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).