N-[(5-chloro-2-methoxyphenyl)methyl]-3-fluoro-5-nitroaniline

C14H12ClFN2O3 — CID 107334439

IUPACN-[(5-chloro-2-methoxyphenyl)methyl]-3-fluoro-5-nitroaniline
SMILESCOc1ccc(Cl)cc1CNc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H12ClFN2O3/c1-21-14-3-2-10(15)4-9(14)8-17-12-5-11(16)6-13(7-12)18(19)20/h2-7,17H,8H2,1H3
InChIKeyPTKIMBJCTCOXJZ-UHFFFAOYSA-N
MW310.71 g/mol
LogP4.01
Rot. Bonds5

About N-[(5-chloro-2-methoxyphenyl)methyl]-3-fluoro-5-nitroaniline

N-[(5-chloro-2-methoxyphenyl)methyl]-3-fluoro-5-nitroaniline (PubChem CID 107334439) has the molecular formula C14H12ClFN2O3 and a molecular weight of 310.71 g/mol. Its IUPAC name is N-[(5-chloro-2-methoxyphenyl)methyl]-3-fluoro-5-nitroaniline.

Molecular Properties

Compound NameN-[(5-chloro-2-methoxyphenyl)methyl]-3-fluoro-5-nitroaniline
PubChem CID107334439
Molecular FormulaC14H12ClFN2O3
Molecular Weight310.71 g/mol
Exact Mass310.05
IUPAC NameN-[(5-chloro-2-methoxyphenyl)methyl]-3-fluoro-5-nitroaniline
SMILESCOc1ccc(Cl)cc1CNc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H12ClFN2O3/c1-21-14-3-2-10(15)4-9(14)8-17-12-5-11(16)6-13(7-12)18(19)20/h2-7,17H,8H2,1H3
InChIKeyPTKIMBJCTCOXJZ-UHFFFAOYSA-N
XLogP4.01
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.71
LogP ≤ 54.01
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

4-chloro-2-[(3-fluoro-5-nitroanilino)methyl]phenol
CID 107334614
5-chloro-2-fluoro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 43385720
N-[(2,5-difluorophenyl)methyl]-3-methoxy-5-nitroaniline
CID 80731817
3-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-4-nitroaniline
CID 82862816
N-[(5-chloro-2-methoxyphenyl)methyl]-3,4-difluoroaniline
CID 43410818
2,5-difluoro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 43212590
N-[(3,5-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline
CID 107334707
N-[(2-methoxy-5-nitrophenyl)methyl]-3,5-dimethylaniline
CID 43212565
3-chloro-N-[(2,5-dimethoxyphenyl)methyl]-5-fluoroaniline
CID 103818380
3,4-dichloro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 43212554
N-[(2,6-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline
CID 107334655
3-chloro-5-fluoro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
CID 107364783

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-methoxyphenyl)methyl]-3-fluoro-5-nitroaniline?
The IUPAC name of N-[(5-chloro-2-methoxyphenyl)methyl]-3-fluoro-5-nitroaniline (CID 107334439) is N-[(5-chloro-2-methoxyphenyl)methyl]-3-fluoro-5-nitroaniline.
What is the SMILES notation for N-[(5-chloro-2-methoxyphenyl)methyl]-3-fluoro-5-nitroaniline?
The canonical SMILES for N-[(5-chloro-2-methoxyphenyl)methyl]-3-fluoro-5-nitroaniline is COc1ccc(Cl)cc1CNc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[(5-chloro-2-methoxyphenyl)methyl]-3-fluoro-5-nitroaniline?
The InChIKey is PTKIMBJCTCOXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O3/c1-21-14-3-2-10(15)4-9(14)8-17-12-5-11(16)6-13(7-12)18(19)20/h2-7,17H,8H2,1H3.
What are the key properties of N-[(5-chloro-2-methoxyphenyl)methyl]-3-fluoro-5-nitroaniline?
N-[(5-chloro-2-methoxyphenyl)methyl]-3-fluoro-5-nitroaniline has a molecular weight of 310.71 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-methoxyphenyl)methyl]-3-fluoro-5-nitroaniline is sourced from PubChem (CID 107334439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).