1-nitro-4-propan-2-ylbenzene;1,2,3,4,5-pentafluoro-6-propan-2-ylbenzene

C18H18F5NO2 — CID 178123013

IUPAC1-nitro-4-propan-2-ylbenzene;1,2,3,4,5-pentafluoro-6-propan-2-ylbenzene
SMILESCC(C)c1c(F)c(F)c(F)c(F)c1F.CC(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H7F5.C9H11NO2/c1-3(2)4-5(10)7(12)9(14)8(13)6(4)11;1-7(2)8-3-5-9(6-4-8)10(11)12/h3H,1-2H3;3-7H,1-2H3
InChIKeyLVDUBWXKNXLHTG-UHFFFAOYSA-N
MW375.34 g/mol
LogP6.22
Rot. Bonds3

About 1-nitro-4-propan-2-ylbenzene;1,2,3,4,5-pentafluoro-6-propan-2-ylbenzene

1-nitro-4-propan-2-ylbenzene;1,2,3,4,5-pentafluoro-6-propan-2-ylbenzene (PubChem CID 178123013) has the molecular formula C18H18F5NO2 and a molecular weight of 375.34 g/mol. Its IUPAC name is 1-nitro-4-propan-2-ylbenzene;1,2,3,4,5-pentafluoro-6-propan-2-ylbenzene.

Molecular Properties

Compound Name1-nitro-4-propan-2-ylbenzene;1,2,3,4,5-pentafluoro-6-propan-2-ylbenzene
PubChem CID178123013
Molecular FormulaC18H18F5NO2
Molecular Weight375.34 g/mol
Exact Mass375.13
IUPAC Name1-nitro-4-propan-2-ylbenzene;1,2,3,4,5-pentafluoro-6-propan-2-ylbenzene
SMILESCC(C)c1c(F)c(F)c(F)c(F)c1F.CC(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H7F5.C9H11NO2/c1-3(2)4-5(10)7(12)9(14)8(13)6(4)11;1-7(2)8-3-5-9(6-4-8)10(11)12/h3H,1-2H3;3-7H,1-2H3
InChIKeyLVDUBWXKNXLHTG-UHFFFAOYSA-N
XLogP6.22
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.34
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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-nitro-4-propan-2-ylbenzene;propanoic acid
CID 162240103
1-(1-iodoethyl)-4-nitrobenzene
CID 16663559
2-[methyl-[(R)-(4-nitrophenyl)-(2,3,4,5,6-pentafluorophenyl)methyl]amino]ethanol
CID 101398529
1-[2-chloro-2-(4-propan-2-ylphenyl)ethyl]-4-nitrobenzene
CID 63518674
1-(difluoromethyl)-4-nitrobenzene
CID 640443
1-nitro-4-(1-phenylethyl)benzene
CID 11790935
methyl-oxo-(4-propan-2-ylphenyl)azanium
CID 167560461
(4-propan-2-ylphenyl) 4-nitrobenzenesulfonate
CID 26944189
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-nitroaniline
CID 30226768
N'-[2-(4-nitrophenoxy)acetyl]-2-(4-propan-2-ylphenoxy)acetohydrazide
CID 4502703
4-nitro-N-(4-propan-2-ylphenyl)benzohydrazide
CID 54315898
5-chloro-2-fluoro-N-[1-(4-nitrophenyl)ethyl]aniline
CID 43438216

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-propan-2-ylbenzene;1,2,3,4,5-pentafluoro-6-propan-2-ylbenzene?
The IUPAC name of 1-nitro-4-propan-2-ylbenzene;1,2,3,4,5-pentafluoro-6-propan-2-ylbenzene (CID 178123013) is 1-nitro-4-propan-2-ylbenzene;1,2,3,4,5-pentafluoro-6-propan-2-ylbenzene.
What is the SMILES notation for 1-nitro-4-propan-2-ylbenzene;1,2,3,4,5-pentafluoro-6-propan-2-ylbenzene?
The canonical SMILES for 1-nitro-4-propan-2-ylbenzene;1,2,3,4,5-pentafluoro-6-propan-2-ylbenzene is CC(C)c1c(F)c(F)c(F)c(F)c1F.CC(C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-nitro-4-propan-2-ylbenzene;1,2,3,4,5-pentafluoro-6-propan-2-ylbenzene?
The InChIKey is LVDUBWXKNXLHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F5.C9H11NO2/c1-3(2)4-5(10)7(12)9(14)8(13)6(4)11;1-7(2)8-3-5-9(6-4-8)10(11)12/h3H,1-2H3;3-7H,1-2H3.
What are the key properties of 1-nitro-4-propan-2-ylbenzene;1,2,3,4,5-pentafluoro-6-propan-2-ylbenzene?
1-nitro-4-propan-2-ylbenzene;1,2,3,4,5-pentafluoro-6-propan-2-ylbenzene has a molecular weight of 375.34 g/mol, XLogP of 6.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-propan-2-ylbenzene;1,2,3,4,5-pentafluoro-6-propan-2-ylbenzene is sourced from PubChem (CID 178123013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).