2-chloro-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-nitrobenzene

C9H3ClF7NO2 — CID 11515363

IUPAC2-chloro-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(C(F)(C(F)(F)F)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C9H3ClF7NO2/c10-6-3-4(18(19)20)1-2-5(6)7(11,8(12,13)14)9(15,16)17/h1-3H
InChIKeyPVHPKWIIBALBLW-UHFFFAOYSA-N
MW325.57 g/mol
LogP4.54
Rot. Bonds2

About 2-chloro-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-nitrobenzene

2-chloro-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-nitrobenzene (PubChem CID 11515363) has the molecular formula C9H3ClF7NO2 and a molecular weight of 325.57 g/mol. Its IUPAC name is 2-chloro-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-nitrobenzene.

Molecular Properties

Compound Name2-chloro-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-nitrobenzene
PubChem CID11515363
Molecular FormulaC9H3ClF7NO2
Molecular Weight325.57 g/mol
Exact Mass324.97
IUPAC Name2-chloro-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(C(F)(C(F)(F)F)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C9H3ClF7NO2/c10-6-3-4(18(19)20)1-2-5(6)7(11,8(12,13)14)9(15,16)17/h1-3H
InChIKeyPVHPKWIIBALBLW-UHFFFAOYSA-N
XLogP4.54
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.57
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-(2-chloro-4-nitrophenyl)-2,2-difluoro-1-phenylethanone
CID 162718858
2-chloro-1-[5-[5-(2-chloro-4-nitrophenyl)-2,2,3,3,4,4,5,5-octafluoropentoxy]-1,1,2,2,3,3,4,4-octafluoropentyl]-4-nitrobenzene
CID 88598630
1,3,5-trichloro-2-[5-nitro-2-(trifluoromethyl)phenyl]benzene
CID 134630364
2-methyl-4-nitro-1-(1,1,2,2,2-pentafluoroethyl)benzene
CID 10587102
1,2-dichloro-3-[4-nitro-2-(trifluoromethyl)phenyl]benzene
CID 119018937
1-chloro-4-nitro-2-(trifluoromethoxy)benzene
CID 71669332
N-(2-chloro-4-nitrophenyl)-2,4-dinitro-6-(trifluoromethyl)aniline
CID 22769747
potassium 2-chloro-4-nitrophenol
CID 71150199
1,2-dichloro-4-nitrobenzene;1,2,3-trichloro-5-nitrobenzene
CID 155677930
N-(2-chloro-4-nitrophenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentanamide
CID 3632427
1-(2-chloro-5-nitrophenyl)-2,2,2-trifluoroethanamine
CID 77128404
N,2-dichloro-4-nitroaniline
CID 57242965

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-nitrobenzene?
The IUPAC name of 2-chloro-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-nitrobenzene (CID 11515363) is 2-chloro-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-nitrobenzene.
What is the SMILES notation for 2-chloro-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-nitrobenzene?
The canonical SMILES for 2-chloro-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-nitrobenzene is O=[N+]([O-])c1ccc(C(F)(C(F)(F)F)C(F)(F)F)c(Cl)c1.
What is the InChIKey of 2-chloro-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-nitrobenzene?
The InChIKey is PVHPKWIIBALBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3ClF7NO2/c10-6-3-4(18(19)20)1-2-5(6)7(11,8(12,13)14)9(15,16)17/h1-3H.
What are the key properties of 2-chloro-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-nitrobenzene?
2-chloro-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-nitrobenzene has a molecular weight of 325.57 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-nitrobenzene is sourced from PubChem (CID 11515363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).