(4S)-2-ethyl-7-fluoro-2-(2-methylbutyl)-3,4-dihydrochromen-4-ol

C16H23FO2 — CID 104951969

IUPAC(4S)-2-ethyl-7-fluoro-2-(2-methylbutyl)-3,4-dihydrochromen-4-ol
SMILESCCC(C)CC1(CC)C[C@H](O)c2ccc(F)cc2O1
InChIInChI=1S/C16H23FO2/c1-4-11(3)9-16(5-2)10-14(18)13-7-6-12(17)8-15(13)19-16/h6-8,11,14,18H,4-5,9-10H2,1-3H3/t11?,14-,16?/m0/s1
InChIKeyVNYIXNICHQWBAN-WMEQCIOUSA-N
MW266.36 g/mol
LogP4.23
Rot. Bonds4

About (4S)-2-ethyl-7-fluoro-2-(2-methylbutyl)-3,4-dihydrochromen-4-ol

(4S)-2-ethyl-7-fluoro-2-(2-methylbutyl)-3,4-dihydrochromen-4-ol (PubChem CID 104951969) has the molecular formula C16H23FO2 and a molecular weight of 266.36 g/mol. Its IUPAC name is (4S)-2-ethyl-7-fluoro-2-(2-methylbutyl)-3,4-dihydrochromen-4-ol.

Molecular Properties

Compound Name(4S)-2-ethyl-7-fluoro-2-(2-methylbutyl)-3,4-dihydrochromen-4-ol
PubChem CID104951969
Molecular FormulaC16H23FO2
Molecular Weight266.36 g/mol
Exact Mass266.17
IUPAC Name(4S)-2-ethyl-7-fluoro-2-(2-methylbutyl)-3,4-dihydrochromen-4-ol
SMILESCCC(C)CC1(CC)C[C@H](O)c2ccc(F)cc2O1
InChIInChI=1S/C16H23FO2/c1-4-11(3)9-16(5-2)10-14(18)13-7-6-12(17)8-15(13)19-16/h6-8,11,14,18H,4-5,9-10H2,1-3H3/t11?,14-,16?/m0/s1
InChIKeyVNYIXNICHQWBAN-WMEQCIOUSA-N
XLogP4.23
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-2-ethyl-7-fluoro-2-(2-methylbutyl)-3,4-dihydrochromen-4-ol
CID 104951740
(4R)-2-ethyl-6-methyl-2-(2-methylbutyl)-3,4-dihydrochromen-4-ol
CID 104950454
(4S)-2-ethyl-6-fluoro-2-(2-methylbutyl)-3,4-dihydrochromen-4-amine
CID 104944178
(4S)-7-bromo-2,2-diethyl-3,4-dihydrochromen-4-ol
CID 104949560
2-benzyl-2-ethyl-6-fluoro-3,4-dihydrochromen-4-ol
CID 114714156
(4S)-7-fluoro-2-methyl-2-(1-methylcyclopropyl)-3,4-dihydrochromen-4-ol
CID 104951830
(4R)-7-fluoro-3'-propan-2-ylspiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ol
CID 107450797
4'-ethyl-7-fluorospiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ol
CID 114715684
2-ethyl-7-methoxy-2-(2-methylbutyl)-3,4-dihydrochromen-4-amine
CID 114708780
(4R)-2-ethyl-7-methoxy-2-(2-methylbutyl)-3,4-dihydrochromen-4-amine
CID 104944803
(4S)-2-ethyl-7-methoxy-2-(2-methylbutyl)-3,4-dihydrochromen-4-amine
CID 104944611
(4R)-7-fluoro-1',1',5',5'-tetramethylspiro[3,4-dihydrochromene-2,3'-cyclohexane]-4-ol
CID 104951762

Frequently Asked Questions

What is the IUPAC name of (4S)-2-ethyl-7-fluoro-2-(2-methylbutyl)-3,4-dihydrochromen-4-ol?
The IUPAC name of (4S)-2-ethyl-7-fluoro-2-(2-methylbutyl)-3,4-dihydrochromen-4-ol (CID 104951969) is (4S)-2-ethyl-7-fluoro-2-(2-methylbutyl)-3,4-dihydrochromen-4-ol.
What is the SMILES notation for (4S)-2-ethyl-7-fluoro-2-(2-methylbutyl)-3,4-dihydrochromen-4-ol?
The canonical SMILES for (4S)-2-ethyl-7-fluoro-2-(2-methylbutyl)-3,4-dihydrochromen-4-ol is CCC(C)CC1(CC)C[C@H](O)c2ccc(F)cc2O1.
What is the InChIKey of (4S)-2-ethyl-7-fluoro-2-(2-methylbutyl)-3,4-dihydrochromen-4-ol?
The InChIKey is VNYIXNICHQWBAN-WMEQCIOUSA-N. The full InChI is InChI=1S/C16H23FO2/c1-4-11(3)9-16(5-2)10-14(18)13-7-6-12(17)8-15(13)19-16/h6-8,11,14,18H,4-5,9-10H2,1-3H3/t11?,14-,16?/m0/s1.
What are the key properties of (4S)-2-ethyl-7-fluoro-2-(2-methylbutyl)-3,4-dihydrochromen-4-ol?
(4S)-2-ethyl-7-fluoro-2-(2-methylbutyl)-3,4-dihydrochromen-4-ol has a molecular weight of 266.36 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-ethyl-7-fluoro-2-(2-methylbutyl)-3,4-dihydrochromen-4-ol is sourced from PubChem (CID 104951969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).