N-[(5-chlorofuran-2-yl)methyl]-3-fluoro-5-nitroaniline

C11H8ClFN2O3 — CID 107334602

IUPACN-[(5-chlorofuran-2-yl)methyl]-3-fluoro-5-nitroaniline
SMILESO=[N+]([O-])c1cc(F)cc(NCc2ccc(Cl)o2)c1
InChIInChI=1S/C11H8ClFN2O3/c12-11-2-1-10(18-11)6-14-8-3-7(13)4-9(5-8)15(16)17/h1-5,14H,6H2
InChIKeyWWJDHPULVQANRH-UHFFFAOYSA-N
MW270.65 g/mol
LogP3.59
Rot. Bonds4

About N-[(5-chlorofuran-2-yl)methyl]-3-fluoro-5-nitroaniline

N-[(5-chlorofuran-2-yl)methyl]-3-fluoro-5-nitroaniline (PubChem CID 107334602) has the molecular formula C11H8ClFN2O3 and a molecular weight of 270.65 g/mol. Its IUPAC name is N-[(5-chlorofuran-2-yl)methyl]-3-fluoro-5-nitroaniline.

Molecular Properties

Compound NameN-[(5-chlorofuran-2-yl)methyl]-3-fluoro-5-nitroaniline
PubChem CID107334602
Molecular FormulaC11H8ClFN2O3
Molecular Weight270.65 g/mol
Exact Mass270.02
IUPAC NameN-[(5-chlorofuran-2-yl)methyl]-3-fluoro-5-nitroaniline
SMILESO=[N+]([O-])c1cc(F)cc(NCc2ccc(Cl)o2)c1
InChIInChI=1S/C11H8ClFN2O3/c12-11-2-1-10(18-11)6-14-8-3-7(13)4-9(5-8)15(16)17/h1-5,14H,6H2
InChIKeyWWJDHPULVQANRH-UHFFFAOYSA-N
XLogP3.59
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.65
LogP ≤ 53.59
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

N-[(2,6-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline
CID 107334655
N-[(3,5-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline
CID 107334707
4-chloro-2-[(3-fluoro-5-nitroanilino)methyl]phenol
CID 107334614
3-chloro-5-fluoro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
CID 107364783
2-chloro-6-[(3-fluoro-5-nitroanilino)methyl]phenol
CID 107334735
2-fluoro-4-[(3-fluoro-5-nitroanilino)methyl]phenol
CID 107686116
N-[[4-(difluoromethyl)phenyl]methyl]-3-fluoro-5-nitroaniline
CID 107334451
3-fluoro-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline
CID 107334423
N-[(5-chlorofuran-2-yl)methyl]-2-methyl-5-nitroaniline
CID 60780449
N-[(5-chloro-2-methoxyphenyl)methyl]-3-fluoro-5-nitroaniline
CID 107334439
3-fluoro-5-nitro-N-(pyrimidin-5-ylmethyl)aniline
CID 107334664
3-fluoro-N-[(3-methylphenyl)methyl]-5-nitroaniline
CID 54944922

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorofuran-2-yl)methyl]-3-fluoro-5-nitroaniline?
The IUPAC name of N-[(5-chlorofuran-2-yl)methyl]-3-fluoro-5-nitroaniline (CID 107334602) is N-[(5-chlorofuran-2-yl)methyl]-3-fluoro-5-nitroaniline.
What is the SMILES notation for N-[(5-chlorofuran-2-yl)methyl]-3-fluoro-5-nitroaniline?
The canonical SMILES for N-[(5-chlorofuran-2-yl)methyl]-3-fluoro-5-nitroaniline is O=[N+]([O-])c1cc(F)cc(NCc2ccc(Cl)o2)c1.
What is the InChIKey of N-[(5-chlorofuran-2-yl)methyl]-3-fluoro-5-nitroaniline?
The InChIKey is WWJDHPULVQANRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN2O3/c12-11-2-1-10(18-11)6-14-8-3-7(13)4-9(5-8)15(16)17/h1-5,14H,6H2.
What are the key properties of N-[(5-chlorofuran-2-yl)methyl]-3-fluoro-5-nitroaniline?
N-[(5-chlorofuran-2-yl)methyl]-3-fluoro-5-nitroaniline has a molecular weight of 270.65 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorofuran-2-yl)methyl]-3-fluoro-5-nitroaniline is sourced from PubChem (CID 107334602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).