(4bR,8aS)-4b-(2-aminoethyl)-3-fluoro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol;hydrochloride

C16H23ClFNO — CID 139682529

IUPAC(4bR,8aS)-4b-(2-aminoethyl)-3-fluoro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol;hydrochloride
SMILESCl.NCC[C@@]12CCCC[C@]1(O)CCc1ccc(F)cc12
InChIInChI=1S/C16H22FNO.ClH/c17-13-4-3-12-5-8-16(19)7-2-1-6-15(16,9-10-18)14(12)11-13;/h3-4,11,19H,1-2,5-10,18H2;1H/t15-,16+;/m1./s1
InChIKeyXVDJGTDNCYZWQX-RCPFAERMSA-N
MW299.82 g/mol
LogP3.09
Rot. Bonds2

About (4bR,8aS)-4b-(2-aminoethyl)-3-fluoro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol;hydrochloride

(4bR,8aS)-4b-(2-aminoethyl)-3-fluoro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol;hydrochloride (PubChem CID 139682529) has the molecular formula C16H23ClFNO and a molecular weight of 299.82 g/mol. Its IUPAC name is (4bR,8aS)-4b-(2-aminoethyl)-3-fluoro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol;hydrochloride.

Molecular Properties

Compound Name(4bR,8aS)-4b-(2-aminoethyl)-3-fluoro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol;hydrochloride
PubChem CID139682529
Molecular FormulaC16H23ClFNO
Molecular Weight299.82 g/mol
Exact Mass299.15
IUPAC Name(4bR,8aS)-4b-(2-aminoethyl)-3-fluoro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol;hydrochloride
SMILESCl.NCC[C@@]12CCCC[C@]1(O)CCc1ccc(F)cc12
InChIInChI=1S/C16H22FNO.ClH/c17-13-4-3-12-5-8-16(19)7-2-1-6-15(16,9-10-18)14(12)11-13;/h3-4,11,19H,1-2,5-10,18H2;1H/t15-,16+;/m1./s1
InChIKeyXVDJGTDNCYZWQX-RCPFAERMSA-N
XLogP3.09
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.82
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (4bR,8aS)-4b-(2-aminoethyl)-3-fluoro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol;hydrochloride with MolForge

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Related Compounds

(4bS,8aR)-4b-(2-aminoethyl)-3-chloro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol;hydrochloride
CID 67689306
(4bS,8aR)-4b-[2-(dimethylamino)ethyl]-3-fluoro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol
CID 57099971
(4bS,8aR)-4b-(2-aminoethyl)-1,3-dichloro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol
CID 57278159
(4bS,8aR)-4b-[2-(ethylamino)ethyl]-5,6,7,8,9,10-hexahydrophenanthrene-3,8a-diol;hydrochloride
CID 67689250
(4bS,8aR)-4b-[2-(dimethylamino)ethyl]-3-methoxy-5,6,7,8,9,10-hexahydrophenanthren-8a-ol
CID 57247370
(4bR,8aS)-2,3-dichloro-4b-[2-(dimethylamino)ethyl]-5,6,7,8,9,10-hexahydrophenanthren-8a-ol
CID 139682543
1-bromo-6-fluoro-2,3-dihydroinden-1-ol
CID 174726827
(6-fluoro-1-methyl-2,3-dihydroinden-1-yl)methanamine
CID 84718266
(5-fluorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl)methanamine
CID 105445172
(4bS,8aR)-4b-[2-(2-phenylethylamino)ethyl]-5,6,7,8,9,10-hexahydrophenanthrene-3,8a-diol
CID 57305852
2-[1-(aminomethyl)cyclopentyl]-4-fluorophenol
CID 82612123
6-fluoro-1-hydroxy-2,3-dihydroindene-1-carbaldehyde
CID 105438538

Frequently Asked Questions

What is the IUPAC name of (4bR,8aS)-4b-(2-aminoethyl)-3-fluoro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol;hydrochloride?
The IUPAC name of (4bR,8aS)-4b-(2-aminoethyl)-3-fluoro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol;hydrochloride (CID 139682529) is (4bR,8aS)-4b-(2-aminoethyl)-3-fluoro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol;hydrochloride.
What is the SMILES notation for (4bR,8aS)-4b-(2-aminoethyl)-3-fluoro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol;hydrochloride?
The canonical SMILES for (4bR,8aS)-4b-(2-aminoethyl)-3-fluoro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol;hydrochloride is Cl.NCC[C@@]12CCCC[C@]1(O)CCc1ccc(F)cc12.
What is the InChIKey of (4bR,8aS)-4b-(2-aminoethyl)-3-fluoro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol;hydrochloride?
The InChIKey is XVDJGTDNCYZWQX-RCPFAERMSA-N. The full InChI is InChI=1S/C16H22FNO.ClH/c17-13-4-3-12-5-8-16(19)7-2-1-6-15(16,9-10-18)14(12)11-13;/h3-4,11,19H,1-2,5-10,18H2;1H/t15-,16+;/m1./s1.
What are the key properties of (4bR,8aS)-4b-(2-aminoethyl)-3-fluoro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol;hydrochloride?
(4bR,8aS)-4b-(2-aminoethyl)-3-fluoro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol;hydrochloride has a molecular weight of 299.82 g/mol, XLogP of 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4bR,8aS)-4b-(2-aminoethyl)-3-fluoro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol;hydrochloride is sourced from PubChem (CID 139682529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).