benzene;ethane;(8R)-8-ethyl-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine;fluoromethane

C22H43F2N — CID 177213011

IUPACbenzene;ethane;(8R)-8-ethyl-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine;fluoromethane
SMILESCC.CC.CC.CC[C@]12CCCN1CC(F)C2.CF.c1ccccc1
InChIInChI=1S/C9H16FN.C6H6.3C2H6.CH3F/c1-2-9-4-3-5-11(9)7-8(10)6-9;1-2-4-6-5-3-1;4*1-2/h8H,2-7H2,1H3;1-6H;3*1-2H3;1H3/t8?,9-;;;;;/m1...../s1
InChIKeyIRVUKHBBSRNJFB-XSDYDIKOSA-N
MW359.59 g/mol
LogP7.32
Rot. Bonds1

About benzene;ethane;(8R)-8-ethyl-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine;fluoromethane

benzene;ethane;(8R)-8-ethyl-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine;fluoromethane (PubChem CID 177213011) has the molecular formula C22H43F2N and a molecular weight of 359.59 g/mol. Its IUPAC name is benzene;ethane;(8R)-8-ethyl-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine;fluoromethane.

Molecular Properties

Compound Namebenzene;ethane;(8R)-8-ethyl-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine;fluoromethane
PubChem CID177213011
Molecular FormulaC22H43F2N
Molecular Weight359.59 g/mol
Exact Mass359.34
IUPAC Namebenzene;ethane;(8R)-8-ethyl-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine;fluoromethane
SMILESCC.CC.CC.CC[C@]12CCCN1CC(F)C2.CF.c1ccccc1
InChIInChI=1S/C9H16FN.C6H6.3C2H6.CH3F/c1-2-9-4-3-5-11(9)7-8(10)6-9;1-2-4-6-5-3-1;4*1-2/h8H,2-7H2,1H3;1-6H;3*1-2H3;1H3/t8?,9-;;;;;/m1...../s1
InChIKeyIRVUKHBBSRNJFB-XSDYDIKOSA-N
XLogP7.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.59
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2R,8R)-8-ethyl-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine
CID 163256465
benzene;[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol;fluoromethane
CID 177213305
[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
CID 118109098
ethane;[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol;2,3,5,6,7,8-hexahydro-1H-indolizin-8a-ylmethanol
CID 170771438
ethane;(2R,8S)-2-fluoro-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 177010029
[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanamine
CID 118109110
(2S,8R)-2-fluoro-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 164878427
(2R,8R)-2-fluoro-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 164903949
8-(3,3-dimethylbutyl)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine
CID 176778512
O-[[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl]hydroxylamine
CID 176690420
(2R,8S)-2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;methane
CID 164903957
[(6R,8aS)-6-fluoro-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]methanol
CID 175977713

Frequently Asked Questions

What is the IUPAC name of benzene;ethane;(8R)-8-ethyl-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine;fluoromethane?
The IUPAC name of benzene;ethane;(8R)-8-ethyl-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine;fluoromethane (CID 177213011) is benzene;ethane;(8R)-8-ethyl-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine;fluoromethane.
What is the SMILES notation for benzene;ethane;(8R)-8-ethyl-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine;fluoromethane?
The canonical SMILES for benzene;ethane;(8R)-8-ethyl-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine;fluoromethane is CC.CC.CC.CC[C@]12CCCN1CC(F)C2.CF.c1ccccc1.
What is the InChIKey of benzene;ethane;(8R)-8-ethyl-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine;fluoromethane?
The InChIKey is IRVUKHBBSRNJFB-XSDYDIKOSA-N. The full InChI is InChI=1S/C9H16FN.C6H6.3C2H6.CH3F/c1-2-9-4-3-5-11(9)7-8(10)6-9;1-2-4-6-5-3-1;4*1-2/h8H,2-7H2,1H3;1-6H;3*1-2H3;1H3/t8?,9-;;;;;/m1...../s1.
What are the key properties of benzene;ethane;(8R)-8-ethyl-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine;fluoromethane?
benzene;ethane;(8R)-8-ethyl-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine;fluoromethane has a molecular weight of 359.59 g/mol, XLogP of 7.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethane;(8R)-8-ethyl-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine;fluoromethane is sourced from PubChem (CID 177213011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).