2-nitro-1-propyl-4-(trifluoromethyl)benzene

C10H10F3NO2 — CID 20760273

IUPAC2-nitro-1-propyl-4-(trifluoromethyl)benzene
SMILESCCCc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10F3NO2/c1-2-3-7-4-5-8(10(11,12)13)6-9(7)14(15)16/h4-6H,2-3H2,1H3
InChIKeyXHYBKQFKYMXHTN-UHFFFAOYSA-N
MW233.19 g/mol
LogP3.57
Rot. Bonds3

About 2-nitro-1-propyl-4-(trifluoromethyl)benzene

2-nitro-1-propyl-4-(trifluoromethyl)benzene (PubChem CID 20760273) has the molecular formula C10H10F3NO2 and a molecular weight of 233.19 g/mol. Its IUPAC name is 2-nitro-1-propyl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-nitro-1-propyl-4-(trifluoromethyl)benzene
PubChem CID20760273
Molecular FormulaC10H10F3NO2
Molecular Weight233.19 g/mol
Exact Mass233.07
IUPAC Name2-nitro-1-propyl-4-(trifluoromethyl)benzene
SMILESCCCc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10F3NO2/c1-2-3-7-4-5-8(10(11,12)13)6-9(7)14(15)16/h4-6H,2-3H2,1H3
InChIKeyXHYBKQFKYMXHTN-UHFFFAOYSA-N
XLogP3.57
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 53.57
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-nitro-4-(trifluoromethyl)phenyl]methanethiol;hydrobromide
CID 162542413
3,3-dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-one
CID 63198876
[2-nitro-4-(trifluoromethyl)phenyl]methyl acetate
CID 68825906
N-[2-nitro-4-(trifluoromethyl)phenyl]propane-1-sulfonamide
CID 60640770
4-[2-[2-nitro-4-(trifluoromethyl)phenyl]ethyl]-3-(trifluoromethyl)-1,2-oxazole
CID 151270577
ethane;1-methyl-2-nitro-4-(trifluoromethyl)benzene
CID 142902784
N-butyl-2-nitro-4-(trifluoromethyl)aniline
CID 15785099
2-nitro-1-propan-2-yl-4-(trifluoromethyl)benzene
CID 20653714
N-heptyl-2-nitro-4-(trifluoromethyl)aniline
CID 43805027
N-ethyl-3-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-amine
CID 63199940
N-decyl-2-nitro-4-(trifluoromethyl)aniline
CID 162019494
N-ethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 61020235

Frequently Asked Questions

What is the IUPAC name of 2-nitro-1-propyl-4-(trifluoromethyl)benzene?
The IUPAC name of 2-nitro-1-propyl-4-(trifluoromethyl)benzene (CID 20760273) is 2-nitro-1-propyl-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-nitro-1-propyl-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-nitro-1-propyl-4-(trifluoromethyl)benzene is CCCc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-1-propyl-4-(trifluoromethyl)benzene?
The InChIKey is XHYBKQFKYMXHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO2/c1-2-3-7-4-5-8(10(11,12)13)6-9(7)14(15)16/h4-6H,2-3H2,1H3.
What are the key properties of 2-nitro-1-propyl-4-(trifluoromethyl)benzene?
2-nitro-1-propyl-4-(trifluoromethyl)benzene has a molecular weight of 233.19 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-1-propyl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 20760273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).