1-(2-chloropentan-3-yl)-4-fluoro-5-methoxy-2-nitrobenzene

C12H15ClFNO3 — CID 63599420

IUPAC1-(2-chloropentan-3-yl)-4-fluoro-5-methoxy-2-nitrobenzene
SMILESCCC(c1cc(OC)c(F)cc1[N+](=O)[O-])C(C)Cl
InChIInChI=1S/C12H15ClFNO3/c1-4-8(7(2)13)9-5-12(18-3)10(14)6-11(9)15(16)17/h5-8H,4H2,1-3H3
InChIKeyHOJYAIBMXZEKRQ-UHFFFAOYSA-N
MW275.71 g/mol
LogP3.86
Rot. Bonds5

About 1-(2-chloropentan-3-yl)-4-fluoro-5-methoxy-2-nitrobenzene

1-(2-chloropentan-3-yl)-4-fluoro-5-methoxy-2-nitrobenzene (PubChem CID 63599420) has the molecular formula C12H15ClFNO3 and a molecular weight of 275.71 g/mol. Its IUPAC name is 1-(2-chloropentan-3-yl)-4-fluoro-5-methoxy-2-nitrobenzene.

Molecular Properties

Compound Name1-(2-chloropentan-3-yl)-4-fluoro-5-methoxy-2-nitrobenzene
PubChem CID63599420
Molecular FormulaC12H15ClFNO3
Molecular Weight275.71 g/mol
Exact Mass275.07
IUPAC Name1-(2-chloropentan-3-yl)-4-fluoro-5-methoxy-2-nitrobenzene
SMILESCCC(c1cc(OC)c(F)cc1[N+](=O)[O-])C(C)Cl
InChIInChI=1S/C12H15ClFNO3/c1-4-8(7(2)13)9-5-12(18-3)10(14)6-11(9)15(16)17/h5-8H,4H2,1-3H3
InChIKeyHOJYAIBMXZEKRQ-UHFFFAOYSA-N
XLogP3.86
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.71
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-chloropentan-3-yl)-4,5-dimethoxy-2-nitrobenzene
CID 83007945
1-(2-bromo-4-methylpentan-3-yl)-4-fluoro-5-methoxy-2-nitrobenzene
CID 55217037
N-ethyl-3-(4-fluoro-5-methoxy-2-nitrophenyl)butan-2-amine
CID 63597479
3-(4-fluoro-5-methoxy-2-nitrophenyl)butan-2-ol
CID 55217035
1-(2-chloropentan-3-yl)-4-methyl-2-nitrobenzene
CID 63202680
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)-2-methylbutan-1-amine
CID 171213477
1-(2-chloroethylsulfanyl)-4-fluoro-5-methoxy-2-nitrobenzene
CID 63598332
4-(2,5-difluoro-4-nitrophenoxy)pentan-2-one
CID 64697339
2-fluoro-5-methoxy-N-(3-methylpentan-2-yl)-4-nitroaniline
CID 103883397
4-fluoro-5-methoxy-N-[2-(2-methoxyphenyl)propyl]-2-nitroaniline
CID 133361069
2-(4-fluoro-5-methoxy-2-nitrophenoxy)ethanamine
CID 63598346
2-fluoro-5-methoxy-N-(2-methylpentan-3-yl)-4-nitroaniline
CID 103883296

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloropentan-3-yl)-4-fluoro-5-methoxy-2-nitrobenzene?
The IUPAC name of 1-(2-chloropentan-3-yl)-4-fluoro-5-methoxy-2-nitrobenzene (CID 63599420) is 1-(2-chloropentan-3-yl)-4-fluoro-5-methoxy-2-nitrobenzene.
What is the SMILES notation for 1-(2-chloropentan-3-yl)-4-fluoro-5-methoxy-2-nitrobenzene?
The canonical SMILES for 1-(2-chloropentan-3-yl)-4-fluoro-5-methoxy-2-nitrobenzene is CCC(c1cc(OC)c(F)cc1[N+](=O)[O-])C(C)Cl.
What is the InChIKey of 1-(2-chloropentan-3-yl)-4-fluoro-5-methoxy-2-nitrobenzene?
The InChIKey is HOJYAIBMXZEKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO3/c1-4-8(7(2)13)9-5-12(18-3)10(14)6-11(9)15(16)17/h5-8H,4H2,1-3H3.
What are the key properties of 1-(2-chloropentan-3-yl)-4-fluoro-5-methoxy-2-nitrobenzene?
1-(2-chloropentan-3-yl)-4-fluoro-5-methoxy-2-nitrobenzene has a molecular weight of 275.71 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloropentan-3-yl)-4-fluoro-5-methoxy-2-nitrobenzene is sourced from PubChem (CID 63599420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).