1-[2-iodo-4-nitro-6-(trifluoromethyl)phenyl]pyrrolidine

C11H10F3IN2O2 — CID 168513147

IUPAC1-[2-iodo-4-nitro-6-(trifluoromethyl)phenyl]pyrrolidine
SMILESO=[N+]([O-])c1cc(I)c(N2CCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C11H10F3IN2O2/c12-11(13,14)8-5-7(17(18)19)6-9(15)10(8)16-3-1-2-4-16/h5-6H,1-4H2
InChIKeyGQMBVWFPZCFKOE-UHFFFAOYSA-N
MW386.11 g/mol
LogP3.82
Rot. Bonds2

About 1-[2-iodo-4-nitro-6-(trifluoromethyl)phenyl]pyrrolidine

1-[2-iodo-4-nitro-6-(trifluoromethyl)phenyl]pyrrolidine (PubChem CID 168513147) has the molecular formula C11H10F3IN2O2 and a molecular weight of 386.11 g/mol. Its IUPAC name is 1-[2-iodo-4-nitro-6-(trifluoromethyl)phenyl]pyrrolidine.

Molecular Properties

Compound Name1-[2-iodo-4-nitro-6-(trifluoromethyl)phenyl]pyrrolidine
PubChem CID168513147
Molecular FormulaC11H10F3IN2O2
Molecular Weight386.11 g/mol
Exact Mass385.97
IUPAC Name1-[2-iodo-4-nitro-6-(trifluoromethyl)phenyl]pyrrolidine
SMILESO=[N+]([O-])c1cc(I)c(N2CCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C11H10F3IN2O2/c12-11(13,14)8-5-7(17(18)19)6-9(15)10(8)16-3-1-2-4-16/h5-6H,1-4H2
InChIKeyGQMBVWFPZCFKOE-UHFFFAOYSA-N
XLogP3.82
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.11
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2,4-dinitro-6-(trifluoromethyl)phenyl]piperidin-4-one
CID 11956040
5,13-dinitro-3,11-bis(trifluoromethyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
CID 129155944
(3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
CID 51984220
1-(4-bromo-6-iodo-3-methoxy-2-nitrophenyl)pyrrolidine
CID 168515536
1-bromo-3-iodo-5-nitro-2-(trifluoromethyl)benzene
CID 171033573
1-(3-fluoro-5-nitrophenyl)pyrrolidine
CID 22636164
1-[26,27,28-tris(aziridin-1-yl)-5,11,17,23-tetranitro-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]aziridine
CID 102068424
1-(azepan-1-yl)-2-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 55987366
2-hydrazinyl-4-nitro-6-(trifluoromethyl)aniline
CID 153338634
2-fluoro-5-nitro-3-(trifluoromethyl)aniline
CID 131317889
2-[4-nitro-2-(trifluoromethyl)phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 133305746
2-(azepan-1-yl)-3-chloro-5-nitrobenzoic acid
CID 107189758

Frequently Asked Questions

What is the IUPAC name of 1-[2-iodo-4-nitro-6-(trifluoromethyl)phenyl]pyrrolidine?
The IUPAC name of 1-[2-iodo-4-nitro-6-(trifluoromethyl)phenyl]pyrrolidine (CID 168513147) is 1-[2-iodo-4-nitro-6-(trifluoromethyl)phenyl]pyrrolidine.
What is the SMILES notation for 1-[2-iodo-4-nitro-6-(trifluoromethyl)phenyl]pyrrolidine?
The canonical SMILES for 1-[2-iodo-4-nitro-6-(trifluoromethyl)phenyl]pyrrolidine is O=[N+]([O-])c1cc(I)c(N2CCCC2)c(C(F)(F)F)c1.
What is the InChIKey of 1-[2-iodo-4-nitro-6-(trifluoromethyl)phenyl]pyrrolidine?
The InChIKey is GQMBVWFPZCFKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3IN2O2/c12-11(13,14)8-5-7(17(18)19)6-9(15)10(8)16-3-1-2-4-16/h5-6H,1-4H2.
What are the key properties of 1-[2-iodo-4-nitro-6-(trifluoromethyl)phenyl]pyrrolidine?
1-[2-iodo-4-nitro-6-(trifluoromethyl)phenyl]pyrrolidine has a molecular weight of 386.11 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-iodo-4-nitro-6-(trifluoromethyl)phenyl]pyrrolidine is sourced from PubChem (CID 168513147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).