5-chloro-2-fluoro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline

C14H12ClFN2O3 — CID 43385720

IUPAC5-chloro-2-fluoro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
SMILESCOc1ccc([N+](=O)[O-])cc1CNc1cc(Cl)ccc1F
InChIInChI=1S/C14H12ClFN2O3/c1-21-14-5-3-11(18(19)20)6-9(14)8-17-13-7-10(15)2-4-12(13)16/h2-7,17H,8H2,1H3
InChIKeyKOZOCOAARVKUKM-UHFFFAOYSA-N
MW310.71 g/mol
LogP4.01
Rot. Bonds5

About 5-chloro-2-fluoro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline

5-chloro-2-fluoro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline (PubChem CID 43385720) has the molecular formula C14H12ClFN2O3 and a molecular weight of 310.71 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name5-chloro-2-fluoro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
PubChem CID43385720
Molecular FormulaC14H12ClFN2O3
Molecular Weight310.71 g/mol
Exact Mass310.05
IUPAC Name5-chloro-2-fluoro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
SMILESCOc1ccc([N+](=O)[O-])cc1CNc1cc(Cl)ccc1F
InChIInChI=1S/C14H12ClFN2O3/c1-21-14-5-3-11(18(19)20)6-9(14)8-17-13-7-10(15)2-4-12(13)16/h2-7,17H,8H2,1H3
InChIKeyKOZOCOAARVKUKM-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

2,5-difluoro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 43212590
4-fluoro-N-[(2-methoxy-5-nitrophenyl)methyl]-2-methylaniline
CID 43212586
N-[(2,5-difluorophenyl)methyl]-2-methoxy-5-nitroaniline
CID 791677
N-[(5-chloro-2-methoxyphenyl)methyl]-3-fluoro-5-nitroaniline
CID 107334439
N-[(5-chloro-2-methoxyphenyl)methyl]-2-fluoro-5-methylaniline
CID 43410852
3,4-dichloro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 43212554
N-[(2-fluorophenyl)methyl]-2-methoxy-5-nitroaniline
CID 792668
N-[(5-bromo-2-methoxyphenyl)methyl]-2-chloro-4-nitroaniline
CID 43686199
N-methoxy-1-(2-methoxy-5-nitrophenyl)methanamine
CID 60702867
2,4-dibromo-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 63492407
N-[(3-chloro-2-fluorophenyl)methyl]-2-methoxy-5-nitroaniline
CID 114487380
N-[(2-methoxy-5-nitrophenyl)methyl]-3,5-dimethylaniline
CID 43212565

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline?
The IUPAC name of 5-chloro-2-fluoro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline (CID 43385720) is 5-chloro-2-fluoro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline.
What is the SMILES notation for 5-chloro-2-fluoro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline?
The canonical SMILES for 5-chloro-2-fluoro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline is COc1ccc([N+](=O)[O-])cc1CNc1cc(Cl)ccc1F.
What is the InChIKey of 5-chloro-2-fluoro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline?
The InChIKey is KOZOCOAARVKUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O3/c1-21-14-5-3-11(18(19)20)6-9(14)8-17-13-7-10(15)2-4-12(13)16/h2-7,17H,8H2,1H3.
What are the key properties of 5-chloro-2-fluoro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline?
5-chloro-2-fluoro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline 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 5-chloro-2-fluoro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline is sourced from PubChem (CID 43385720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).