N-[(4-chloro-3-fluoro-5-nitrophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

C12H9ClF4N2O3 — CID 67959823

IUPACN-[(4-chloro-3-fluoro-5-nitrophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESO=C(NCc1cc(F)c(Cl)c([N+](=O)[O-])c1)C1(C(F)(F)F)CC1
InChIInChI=1S/C12H9ClF4N2O3/c13-9-7(14)3-6(4-8(9)19(21)22)5-18-10(20)11(1-2-11)12(15,16)17/h3-4H,1-2,5H2,(H,18,20)
InChIKeyAVGPPYFDDXQDPL-UHFFFAOYSA-N
MW340.66 g/mol
LogP3.35
Rot. Bonds4

About N-[(4-chloro-3-fluoro-5-nitrophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

N-[(4-chloro-3-fluoro-5-nitrophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 67959823) has the molecular formula C12H9ClF4N2O3 and a molecular weight of 340.66 g/mol. Its IUPAC name is N-[(4-chloro-3-fluoro-5-nitrophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(4-chloro-3-fluoro-5-nitrophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
PubChem CID67959823
Molecular FormulaC12H9ClF4N2O3
Molecular Weight340.66 g/mol
Exact Mass340.02
IUPAC NameN-[(4-chloro-3-fluoro-5-nitrophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESO=C(NCc1cc(F)c(Cl)c([N+](=O)[O-])c1)C1(C(F)(F)F)CC1
InChIInChI=1S/C12H9ClF4N2O3/c13-9-7(14)3-6(4-8(9)19(21)22)5-18-10(20)11(1-2-11)12(15,16)17/h3-4H,1-2,5H2,(H,18,20)
InChIKeyAVGPPYFDDXQDPL-UHFFFAOYSA-N
XLogP3.35
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.66
LogP ≤ 53.35
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-fluoro-5-nitrophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[(4-chloro-3-fluoro-5-nitrophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (CID 67959823) is N-[(4-chloro-3-fluoro-5-nitrophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[(4-chloro-3-fluoro-5-nitrophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[(4-chloro-3-fluoro-5-nitrophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is O=C(NCc1cc(F)c(Cl)c([N+](=O)[O-])c1)C1(C(F)(F)F)CC1.
What is the InChIKey of N-[(4-chloro-3-fluoro-5-nitrophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The InChIKey is AVGPPYFDDXQDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF4N2O3/c13-9-7(14)3-6(4-8(9)19(21)22)5-18-10(20)11(1-2-11)12(15,16)17/h3-4H,1-2,5H2,(H,18,20).
What are the key properties of N-[(4-chloro-3-fluoro-5-nitrophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
N-[(4-chloro-3-fluoro-5-nitrophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 340.66 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-fluoro-5-nitrophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 67959823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).