(4aR,10bR)-4-(2-fluoroethyl)-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine

C14H18FNO — CID 25015914

IUPAC(4aR,10bR)-4-(2-fluoroethyl)-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine
SMILESFCCN1CCO[C@@H]2c3ccccc3CC[C@H]21
InChIInChI=1S/C14H18FNO/c15-7-8-16-9-10-17-14-12-4-2-1-3-11(12)5-6-13(14)16/h1-4,13-14H,5-10H2/t13-,14-/m1/s1
InChIKeyVPNPMEHPBVMTHH-ZIAGYGMSSA-N
MW235.30 g/mol
LogP2.34
Rot. Bonds2

About (4aR,10bR)-4-(2-fluoroethyl)-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine

(4aR,10bR)-4-(2-fluoroethyl)-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine (PubChem CID 25015914) has the molecular formula C14H18FNO and a molecular weight of 235.30 g/mol. Its IUPAC name is (4aR,10bR)-4-(2-fluoroethyl)-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine.

Molecular Properties

Compound Name(4aR,10bR)-4-(2-fluoroethyl)-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine
PubChem CID25015914
Molecular FormulaC14H18FNO
Molecular Weight235.30 g/mol
Exact Mass235.14
IUPAC Name(4aR,10bR)-4-(2-fluoroethyl)-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine
SMILESFCCN1CCO[C@@H]2c3ccccc3CC[C@H]21
InChIInChI=1S/C14H18FNO/c15-7-8-16-9-10-17-14-12-4-2-1-3-11(12)5-6-13(14)16/h1-4,13-14H,5-10H2/t13-,14-/m1/s1
InChIKeyVPNPMEHPBVMTHH-ZIAGYGMSSA-N
XLogP2.34
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aR,10bR)-4-(2-fluoroethyl)-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine with MolForge

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Related Compounds

4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol
CID 10060538
9-methoxy-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine
CID 13293117
(4aR,10bS)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxylic acid
CID 69241169
4-[(4aR,10bR)-9-hydroxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl]butanal
CID 129140885
7-methoxy-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine
CID 13432829
(4aR,10bR)-4-ethyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-8-ol
CID 13293109
methyl (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxylate
CID 44591564
ethyl 3-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)propanoate
CID 129243882
(4aR,10bR)-4-(1,1,2,2,3,3,3-heptadeuteriopropyl)-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol;hydrochloride
CID 46782458
1-[(1R,2S)-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]piperazine
CID 67828813
2-(3,4-dihydro-1H-isochromen-1-yl)azetidine;sulfane
CID 145138544
2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanamine
CID 69387751

Frequently Asked Questions

What is the IUPAC name of (4aR,10bR)-4-(2-fluoroethyl)-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine?
The IUPAC name of (4aR,10bR)-4-(2-fluoroethyl)-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine (CID 25015914) is (4aR,10bR)-4-(2-fluoroethyl)-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine.
What is the SMILES notation for (4aR,10bR)-4-(2-fluoroethyl)-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine?
The canonical SMILES for (4aR,10bR)-4-(2-fluoroethyl)-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine is FCCN1CCO[C@@H]2c3ccccc3CC[C@H]21.
What is the InChIKey of (4aR,10bR)-4-(2-fluoroethyl)-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine?
The InChIKey is VPNPMEHPBVMTHH-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H18FNO/c15-7-8-16-9-10-17-14-12-4-2-1-3-11(12)5-6-13(14)16/h1-4,13-14H,5-10H2/t13-,14-/m1/s1.
What are the key properties of (4aR,10bR)-4-(2-fluoroethyl)-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine?
(4aR,10bR)-4-(2-fluoroethyl)-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine has a molecular weight of 235.30 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bR)-4-(2-fluoroethyl)-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine is sourced from PubChem (CID 25015914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).