1-chloro-4-nitro-2-(3,3,3-trifluoropropoxymethyl)benzene

C10H9ClF3NO3 — CID 82956634

IUPAC1-chloro-4-nitro-2-(3,3,3-trifluoropropoxymethyl)benzene
SMILESO=[N+]([O-])c1ccc(Cl)c(COCCC(F)(F)F)c1
InChIInChI=1S/C10H9ClF3NO3/c11-9-2-1-8(15(16)17)5-7(9)6-18-4-3-10(12,13)14/h1-2,5H,3-4,6H2
InChIKeyGHFMLMNQRIGYPO-UHFFFAOYSA-N
MW283.63 g/mol
LogP3.72
Rot. Bonds5

About 1-chloro-4-nitro-2-(3,3,3-trifluoropropoxymethyl)benzene

1-chloro-4-nitro-2-(3,3,3-trifluoropropoxymethyl)benzene (PubChem CID 82956634) has the molecular formula C10H9ClF3NO3 and a molecular weight of 283.63 g/mol. Its IUPAC name is 1-chloro-4-nitro-2-(3,3,3-trifluoropropoxymethyl)benzene.

Molecular Properties

Compound Name1-chloro-4-nitro-2-(3,3,3-trifluoropropoxymethyl)benzene
PubChem CID82956634
Molecular FormulaC10H9ClF3NO3
Molecular Weight283.63 g/mol
Exact Mass283.02
IUPAC Name1-chloro-4-nitro-2-(3,3,3-trifluoropropoxymethyl)benzene
SMILESO=[N+]([O-])c1ccc(Cl)c(COCCC(F)(F)F)c1
InChIInChI=1S/C10H9ClF3NO3/c11-9-2-1-8(15(16)17)5-7(9)6-18-4-3-10(12,13)14/h1-2,5H,3-4,6H2
InChIKeyGHFMLMNQRIGYPO-UHFFFAOYSA-N
XLogP3.72
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.63
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-chloro-2-(2-ethoxyethoxymethyl)-4-nitrobenzene
CID 43350428
1-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-4-nitrobenzene
CID 112587537
2-(butoxymethyl)-1-chloro-4-nitrobenzene
CID 43267660
N-[(2-chloro-5-nitrophenyl)methyl]-2,2,2-trifluoro-N-methylethanamine
CID 60733726
1-chloro-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-nitrobenzene
CID 102722054
1-chloro-4-nitro-2-(4,4,4-trifluorobutoxy)benzene
CID 115519762
(2-chloro-5-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate
CID 91725558
1-chloro-2-(cyclopentylmethoxymethyl)-4-nitrobenzene
CID 66321968
1-(2-chloro-5-nitrophenyl)-4,4,4-trifluorobutan-1-one
CID 153206867
2-[(2-chloro-4-nitrophenyl)methoxy]ethanamine
CID 62343808
[5-nitro-2-(3,3,3-trifluoropropoxy)phenyl]methanol
CID 64564855
2-[(3-bromo-4-fluorophenoxy)methyl]-1-chloro-4-nitrobenzene
CID 83231215

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-nitro-2-(3,3,3-trifluoropropoxymethyl)benzene?
The IUPAC name of 1-chloro-4-nitro-2-(3,3,3-trifluoropropoxymethyl)benzene (CID 82956634) is 1-chloro-4-nitro-2-(3,3,3-trifluoropropoxymethyl)benzene.
What is the SMILES notation for 1-chloro-4-nitro-2-(3,3,3-trifluoropropoxymethyl)benzene?
The canonical SMILES for 1-chloro-4-nitro-2-(3,3,3-trifluoropropoxymethyl)benzene is O=[N+]([O-])c1ccc(Cl)c(COCCC(F)(F)F)c1.
What is the InChIKey of 1-chloro-4-nitro-2-(3,3,3-trifluoropropoxymethyl)benzene?
The InChIKey is GHFMLMNQRIGYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3NO3/c11-9-2-1-8(15(16)17)5-7(9)6-18-4-3-10(12,13)14/h1-2,5H,3-4,6H2.
What are the key properties of 1-chloro-4-nitro-2-(3,3,3-trifluoropropoxymethyl)benzene?
1-chloro-4-nitro-2-(3,3,3-trifluoropropoxymethyl)benzene has a molecular weight of 283.63 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-nitro-2-(3,3,3-trifluoropropoxymethyl)benzene is sourced from PubChem (CID 82956634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).