2-nitro-1,3-dipentyl-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene

C19H26F3NO2 — CID 25100235

IUPAC2-nitro-1,3-dipentyl-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene
SMILESC=C(c1cc(CCCCC)c([N+](=O)[O-])c(CCCCC)c1)C(F)(F)F
InChIInChI=1S/C19H26F3NO2/c1-4-6-8-10-15-12-17(14(3)19(20,21)22)13-16(11-9-7-5-2)18(15)23(24)25/h12-13H,3-11H2,1-2H3
InChIKeyNCMFMHVAAHVPKH-UHFFFAOYSA-N
MW357.42 g/mol
LogP6.64
Rot. Bonds10

About 2-nitro-1,3-dipentyl-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene

2-nitro-1,3-dipentyl-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene (PubChem CID 25100235) has the molecular formula C19H26F3NO2 and a molecular weight of 357.42 g/mol. Its IUPAC name is 2-nitro-1,3-dipentyl-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene.

Molecular Properties

Compound Name2-nitro-1,3-dipentyl-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene
PubChem CID25100235
Molecular FormulaC19H26F3NO2
Molecular Weight357.42 g/mol
Exact Mass357.19
IUPAC Name2-nitro-1,3-dipentyl-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene
SMILESC=C(c1cc(CCCCC)c([N+](=O)[O-])c(CCCCC)c1)C(F)(F)F
InChIInChI=1S/C19H26F3NO2/c1-4-6-8-10-15-12-17(14(3)19(20,21)22)13-16(11-9-7-5-2)18(15)23(24)25/h12-13H,3-11H2,1-2H3
InChIKeyNCMFMHVAAHVPKH-UHFFFAOYSA-N
XLogP6.64
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.42
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1,3-dibutyl-2-nitro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene
CID 25100233
1-ethyl-2-nitro-3-pentylbenzene
CID 139904713
3-nitro-4-pentylbenzoic acid
CID 70306199
3-nitro-4,5-dioctylbenzene-1,2-diol
CID 154435594
4-(4-hexadecyl-3-nitrophenyl)benzoic acid
CID 100937195
1-hexyl-4-nitro-2-(trifluoromethyl)benzene
CID 70791586
3-nitro-4-pentylbenzoyl chloride
CID 21484502
4-nitro-5-pentylpyridin-3-amine
CID 67637376
2-fluoro-4-nitro-1-tetradecylbenzene
CID 141232177
4-(3-butyl-2-nitrophenyl)butanoic acid
CID 69132504
2,6-dibutyl-4-nitrophenol
CID 54366619
1,3-dimethyl-2-nitro-4-(3,3,3-trifluoroprop-1-en-2-yl)benzene
CID 66719871

Frequently Asked Questions

What is the IUPAC name of 2-nitro-1,3-dipentyl-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene?
The IUPAC name of 2-nitro-1,3-dipentyl-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene (CID 25100235) is 2-nitro-1,3-dipentyl-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene.
What is the SMILES notation for 2-nitro-1,3-dipentyl-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene?
The canonical SMILES for 2-nitro-1,3-dipentyl-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene is C=C(c1cc(CCCCC)c([N+](=O)[O-])c(CCCCC)c1)C(F)(F)F.
What is the InChIKey of 2-nitro-1,3-dipentyl-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene?
The InChIKey is NCMFMHVAAHVPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3NO2/c1-4-6-8-10-15-12-17(14(3)19(20,21)22)13-16(11-9-7-5-2)18(15)23(24)25/h12-13H,3-11H2,1-2H3.
What are the key properties of 2-nitro-1,3-dipentyl-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene?
2-nitro-1,3-dipentyl-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene has a molecular weight of 357.42 g/mol, XLogP of 6.64, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-1,3-dipentyl-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene is sourced from PubChem (CID 25100235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).