1-(3-chloro-2-methylbutyl)-3-fluoro-5-nitrobenzene

C11H13ClFNO2 — CID 112649007

IUPAC1-(3-chloro-2-methylbutyl)-3-fluoro-5-nitrobenzene
SMILESCC(Cl)C(C)Cc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H13ClFNO2/c1-7(8(2)12)3-9-4-10(13)6-11(5-9)14(15)16/h4-8H,3H2,1-2H3
InChIKeyRLIUYGNNIXFHLJ-UHFFFAOYSA-N
MW245.68 g/mol
LogP3.54
Rot. Bonds4

About 1-(3-chloro-2-methylbutyl)-3-fluoro-5-nitrobenzene

1-(3-chloro-2-methylbutyl)-3-fluoro-5-nitrobenzene (PubChem CID 112649007) has the molecular formula C11H13ClFNO2 and a molecular weight of 245.68 g/mol. Its IUPAC name is 1-(3-chloro-2-methylbutyl)-3-fluoro-5-nitrobenzene.

Molecular Properties

Compound Name1-(3-chloro-2-methylbutyl)-3-fluoro-5-nitrobenzene
PubChem CID112649007
Molecular FormulaC11H13ClFNO2
Molecular Weight245.68 g/mol
Exact Mass245.06
IUPAC Name1-(3-chloro-2-methylbutyl)-3-fluoro-5-nitrobenzene
SMILESCC(Cl)C(C)Cc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H13ClFNO2/c1-7(8(2)12)3-9-4-10(13)6-11(5-9)14(15)16/h4-8H,3H2,1-2H3
InChIKeyRLIUYGNNIXFHLJ-UHFFFAOYSA-N
XLogP3.54
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.68
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-(chloromethyl)-3-fluoro-5-nitrobenzene
CID 56924386
1-(3-fluoro-5-nitrophenyl)pentan-2-amine
CID 112649483
1-(3-chlorohexyl)-3-fluoro-5-nitrobenzene
CID 112649000
N-ethyl-3-[(3-fluoro-5-nitrophenyl)methyl]-4-methylpentan-2-amine
CID 115980844
1-(3-chloro-3-cyclopropylpropyl)-3-fluoro-5-nitrobenzene
CID 112649037
3-[(3-fluoro-5-nitrophenyl)methyl]-4-methyl-N-propylpentan-2-amine
CID 115980845
1-(3-fluoro-5-nitrophenyl)-4-methylpentan-3-ol
CID 112648964
2-N-[(3-fluoro-5-nitrophenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 115980374
2-[(3-fluoro-5-nitrophenyl)methylsulfonyl]propanoic acid
CID 112646982
2-[(3-fluoro-5-nitrophenyl)methylamino]propan-1-ol
CID 112646660
1-(3-fluoro-5-nitrophenyl)hexan-3-amine
CID 112647976
3-[(3-fluoro-5-nitrophenyl)methylsulfonyl]-2-methylpropan-1-amine
CID 112649665

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylbutyl)-3-fluoro-5-nitrobenzene?
The IUPAC name of 1-(3-chloro-2-methylbutyl)-3-fluoro-5-nitrobenzene (CID 112649007) is 1-(3-chloro-2-methylbutyl)-3-fluoro-5-nitrobenzene.
What is the SMILES notation for 1-(3-chloro-2-methylbutyl)-3-fluoro-5-nitrobenzene?
The canonical SMILES for 1-(3-chloro-2-methylbutyl)-3-fluoro-5-nitrobenzene is CC(Cl)C(C)Cc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-chloro-2-methylbutyl)-3-fluoro-5-nitrobenzene?
The InChIKey is RLIUYGNNIXFHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO2/c1-7(8(2)12)3-9-4-10(13)6-11(5-9)14(15)16/h4-8H,3H2,1-2H3.
What are the key properties of 1-(3-chloro-2-methylbutyl)-3-fluoro-5-nitrobenzene?
1-(3-chloro-2-methylbutyl)-3-fluoro-5-nitrobenzene has a molecular weight of 245.68 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylbutyl)-3-fluoro-5-nitrobenzene is sourced from PubChem (CID 112649007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).