1-chloro-4-(3,3,3-trifluoro-1-methoxy-2-nitropropyl)benzene

C10H9ClF3NO3 — CID 14699127

IUPAC1-chloro-4-(3,3,3-trifluoro-1-methoxy-2-nitropropyl)benzene
SMILESCOC(c1ccc(Cl)cc1)C([N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C10H9ClF3NO3/c1-18-8(6-2-4-7(11)5-3-6)9(15(16)17)10(12,13)14/h2-5,8-9H,1H3
InChIKeyHFGUZKLTYQDPII-UHFFFAOYSA-N
MW283.63 g/mol
LogP3.24
Rot. Bonds4

About 1-chloro-4-(3,3,3-trifluoro-1-methoxy-2-nitropropyl)benzene

1-chloro-4-(3,3,3-trifluoro-1-methoxy-2-nitropropyl)benzene (PubChem CID 14699127) has the molecular formula C10H9ClF3NO3 and a molecular weight of 283.63 g/mol. Its IUPAC name is 1-chloro-4-(3,3,3-trifluoro-1-methoxy-2-nitropropyl)benzene.

Molecular Properties

Compound Name1-chloro-4-(3,3,3-trifluoro-1-methoxy-2-nitropropyl)benzene
PubChem CID14699127
Molecular FormulaC10H9ClF3NO3
Molecular Weight283.63 g/mol
Exact Mass283.02
IUPAC Name1-chloro-4-(3,3,3-trifluoro-1-methoxy-2-nitropropyl)benzene
SMILESCOC(c1ccc(Cl)cc1)C([N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C10H9ClF3NO3/c1-18-8(6-2-4-7(11)5-3-6)9(15(16)17)10(12,13)14/h2-5,8-9H,1H3
InChIKeyHFGUZKLTYQDPII-UHFFFAOYSA-N
XLogP3.24
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.63
LogP ≤ 53.24
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-[1-(4-chlorophenyl)-3-nitrobutyl]benzene
CID 57097729
[1-(4-chlorophenyl)-2-nitropropyl] acetate
CID 11043413
1-(4-chlorophenyl)-1-methoxypropan-2-amine
CID 54594037
1-chloro-4-[(2S,3S)-3-(4-chlorophenyl)-1,4-dinitrobutan-2-yl]benzene
CID 135062233
1-chloro-4-[(2R)-1-(4-chlorophenyl)-2-nitrobutyl]benzene
CID 76969774
1-chloro-4-(1-methoxy-2-nitroso-2-phenylethyl)benzene
CID 57271893
[1-(4-chlorophenyl)-2-nitroethyl] nitrate
CID 10562404
1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-nitrobenzene
CID 59154797
1-(4-chlorophenyl)-2-methoxy-N-methyl-2-phenylethanamine
CID 116772626
1-(4-chlorophenyl)-1-(4-methylpentan-2-yloxy)propan-2-amine
CID 55015060
1-(4-chlorophenyl)-2-methoxy-3,3-dimethylbutan-1-amine
CID 116724174
1-chloro-4-(nitromethoxy)benzene
CID 68968293

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(3,3,3-trifluoro-1-methoxy-2-nitropropyl)benzene?
The IUPAC name of 1-chloro-4-(3,3,3-trifluoro-1-methoxy-2-nitropropyl)benzene (CID 14699127) is 1-chloro-4-(3,3,3-trifluoro-1-methoxy-2-nitropropyl)benzene.
What is the SMILES notation for 1-chloro-4-(3,3,3-trifluoro-1-methoxy-2-nitropropyl)benzene?
The canonical SMILES for 1-chloro-4-(3,3,3-trifluoro-1-methoxy-2-nitropropyl)benzene is COC(c1ccc(Cl)cc1)C([N+](=O)[O-])C(F)(F)F.
What is the InChIKey of 1-chloro-4-(3,3,3-trifluoro-1-methoxy-2-nitropropyl)benzene?
The InChIKey is HFGUZKLTYQDPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3NO3/c1-18-8(6-2-4-7(11)5-3-6)9(15(16)17)10(12,13)14/h2-5,8-9H,1H3.
What are the key properties of 1-chloro-4-(3,3,3-trifluoro-1-methoxy-2-nitropropyl)benzene?
1-chloro-4-(3,3,3-trifluoro-1-methoxy-2-nitropropyl)benzene has a molecular weight of 283.63 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(3,3,3-trifluoro-1-methoxy-2-nitropropyl)benzene is sourced from PubChem (CID 14699127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).