[3-(3-chloro-4-fluorophenoxy)-2-nitrophenyl]-(2,2-dimethylpropyl)carbamic acid

C18H18ClFN2O5 — CID 71245926

IUPAC[3-(3-chloro-4-fluorophenoxy)-2-nitrophenyl]-(2,2-dimethylpropyl)carbamic acid
SMILESCC(C)(C)CN(C(=O)O)c1cccc(Oc2ccc(F)c(Cl)c2)c1[N+](=O)[O-]
InChIInChI=1S/C18H18ClFN2O5/c1-18(2,3)10-21(17(23)24)14-5-4-6-15(16(14)22(25)26)27-11-7-8-13(20)12(19)9-11/h4-9H,10H2,1-3H3,(H,23,24)
InChIKeyKJBBIOFVLNETSI-UHFFFAOYSA-N
MW396.80 g/mol
LogP5.71
Rot. Bonds5

About [3-(3-chloro-4-fluorophenoxy)-2-nitrophenyl]-(2,2-dimethylpropyl)carbamic acid

[3-(3-chloro-4-fluorophenoxy)-2-nitrophenyl]-(2,2-dimethylpropyl)carbamic acid (PubChem CID 71245926) has the molecular formula C18H18ClFN2O5 and a molecular weight of 396.80 g/mol. Its IUPAC name is [3-(3-chloro-4-fluorophenoxy)-2-nitrophenyl]-(2,2-dimethylpropyl)carbamic acid.

Molecular Properties

Compound Name[3-(3-chloro-4-fluorophenoxy)-2-nitrophenyl]-(2,2-dimethylpropyl)carbamic acid
PubChem CID71245926
Molecular FormulaC18H18ClFN2O5
Molecular Weight396.80 g/mol
Exact Mass396.09
IUPAC Name[3-(3-chloro-4-fluorophenoxy)-2-nitrophenyl]-(2,2-dimethylpropyl)carbamic acid
SMILESCC(C)(C)CN(C(=O)O)c1cccc(Oc2ccc(F)c(Cl)c2)c1[N+](=O)[O-]
InChIInChI=1S/C18H18ClFN2O5/c1-18(2,3)10-21(17(23)24)14-5-4-6-15(16(14)22(25)26)27-11-7-8-13(20)12(19)9-11/h4-9H,10H2,1-3H3,(H,23,24)
InChIKeyKJBBIOFVLNETSI-UHFFFAOYSA-N
XLogP5.71
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.80
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[3-(3-chloro-4-fluorophenoxy)-2-nitrophenyl]-methylcarbamic acid
CID 68661414
1-(3-chloro-4-nitrophenoxy)-3-fluoro-2-nitrobenzene
CID 62665261
1-chloro-3-(3-fluoro-4-nitrophenoxy)-2-nitrobenzene
CID 104835402
2-bromo-6-(3-chloro-4-fluorophenoxy)benzoic acid
CID 114888683
3-(3-fluoro-4-methylphenoxy)-2-nitrobenzoic acid
CID 107168850
1-fluoro-3-(4-methoxyphenoxy)-2-nitrobenzene
CID 62663819
1-fluoro-2-nitro-3-(4-propan-2-ylphenoxy)benzene
CID 62662926
4-(bromomethyl)-1-(3-chloro-4-fluorophenoxy)-2-nitrobenzene
CID 107088558
3-(4-chlorophenoxy)-2-nitroaniline
CID 80864379
5-chloro-2-(3-chloro-2-nitrophenoxy)benzoic acid
CID 104839490
[3-(3,4-dichlorophenoxy)-2-nitrophenyl]hydrazine
CID 80920158
1-chloro-2-(chloromethyl)-3-(3-fluoro-4-nitrophenoxy)benzene
CID 63568216

Frequently Asked Questions

What is the IUPAC name of [3-(3-chloro-4-fluorophenoxy)-2-nitrophenyl]-(2,2-dimethylpropyl)carbamic acid?
The IUPAC name of [3-(3-chloro-4-fluorophenoxy)-2-nitrophenyl]-(2,2-dimethylpropyl)carbamic acid (CID 71245926) is [3-(3-chloro-4-fluorophenoxy)-2-nitrophenyl]-(2,2-dimethylpropyl)carbamic acid.
What is the SMILES notation for [3-(3-chloro-4-fluorophenoxy)-2-nitrophenyl]-(2,2-dimethylpropyl)carbamic acid?
The canonical SMILES for [3-(3-chloro-4-fluorophenoxy)-2-nitrophenyl]-(2,2-dimethylpropyl)carbamic acid is CC(C)(C)CN(C(=O)O)c1cccc(Oc2ccc(F)c(Cl)c2)c1[N+](=O)[O-].
What is the InChIKey of [3-(3-chloro-4-fluorophenoxy)-2-nitrophenyl]-(2,2-dimethylpropyl)carbamic acid?
The InChIKey is KJBBIOFVLNETSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2O5/c1-18(2,3)10-21(17(23)24)14-5-4-6-15(16(14)22(25)26)27-11-7-8-13(20)12(19)9-11/h4-9H,10H2,1-3H3,(H,23,24).
What are the key properties of [3-(3-chloro-4-fluorophenoxy)-2-nitrophenyl]-(2,2-dimethylpropyl)carbamic acid?
[3-(3-chloro-4-fluorophenoxy)-2-nitrophenyl]-(2,2-dimethylpropyl)carbamic acid has a molecular weight of 396.80 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-chloro-4-fluorophenoxy)-2-nitrophenyl]-(2,2-dimethylpropyl)carbamic acid is sourced from PubChem (CID 71245926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).