1-chloro-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-nitrobenzene

C10H6ClF6NO3 — CID 102722054

IUPAC1-chloro-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Cl)c(COC(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C10H6ClF6NO3/c11-7-2-1-6(18(19)20)3-5(7)4-21-8(9(12,13)14)10(15,16)17/h1-3,8H,4H2
InChIKeyCBCFETOJBLRNKZ-UHFFFAOYSA-N
MW337.60 g/mol
LogP4.26
Rot. Bonds4

About 1-chloro-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-nitrobenzene

1-chloro-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-nitrobenzene (PubChem CID 102722054) has the molecular formula C10H6ClF6NO3 and a molecular weight of 337.60 g/mol. Its IUPAC name is 1-chloro-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-nitrobenzene.

Molecular Properties

Compound Name1-chloro-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-nitrobenzene
PubChem CID102722054
Molecular FormulaC10H6ClF6NO3
Molecular Weight337.60 g/mol
Exact Mass336.99
IUPAC Name1-chloro-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Cl)c(COC(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C10H6ClF6NO3/c11-7-2-1-6(18(19)20)3-5(7)4-21-8(9(12,13)14)10(15,16)17/h1-3,8H,4H2
InChIKeyCBCFETOJBLRNKZ-UHFFFAOYSA-N
XLogP4.26
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.60
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-chloro-4-nitro-2-(3,3,3-trifluoropropoxymethyl)benzene
CID 82956634
1-chloro-4-nitro-2-(pentan-2-yloxymethyl)benzene
CID 102981474
(2-chloro-5-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate
CID 91725558
N-[(2-chloro-5-nitrophenyl)methyl]-2,2,2-trifluoro-N-methylethanamine
CID 60733726
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
1-chloro-2-[(2,5-difluorophenoxy)methyl]-4-nitrobenzene
CID 63269550
(2-chloro-5-nitrophenyl)methoxy-dimethyl-(2,3,4,5,6-pentafluorophenyl)silane
CID 91736361
4-[(2-chloro-5-nitrophenyl)methoxy]benzonitrile
CID 43169197
1-(2-chloro-5-nitrophenyl)-2,2,2-trifluoroethanamine
CID 77128404
2-[(3-bromo-4-fluorophenoxy)methyl]-1-chloro-4-nitrobenzene
CID 83231215

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-nitrobenzene?
The IUPAC name of 1-chloro-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-nitrobenzene (CID 102722054) is 1-chloro-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-nitrobenzene.
What is the SMILES notation for 1-chloro-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-nitrobenzene?
The canonical SMILES for 1-chloro-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-nitrobenzene is O=[N+]([O-])c1ccc(Cl)c(COC(C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of 1-chloro-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-nitrobenzene?
The InChIKey is CBCFETOJBLRNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF6NO3/c11-7-2-1-6(18(19)20)3-5(7)4-21-8(9(12,13)14)10(15,16)17/h1-3,8H,4H2.
What are the key properties of 1-chloro-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-nitrobenzene?
1-chloro-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-nitrobenzene has a molecular weight of 337.60 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-nitrobenzene is sourced from PubChem (CID 102722054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).