4-chloro-2-fluoro-N-methoxy-5-methylaniline

C8H9ClFNO — CID 143098609

IUPAC4-chloro-2-fluoro-N-methoxy-5-methylaniline
SMILESCONc1cc(C)c(Cl)cc1F
InChIInChI=1S/C8H9ClFNO/c1-5-3-8(11-12-2)7(10)4-6(5)9/h3-4,11H,1-2H3
InChIKeyQZZKGBLECSSJHP-UHFFFAOYSA-N
MW189.62 g/mol
LogP2.76
Rot. Bonds2

About 4-chloro-2-fluoro-N-methoxy-5-methylaniline

4-chloro-2-fluoro-N-methoxy-5-methylaniline (PubChem CID 143098609) has the molecular formula C8H9ClFNO and a molecular weight of 189.62 g/mol. Its IUPAC name is 4-chloro-2-fluoro-N-methoxy-5-methylaniline.

Molecular Properties

Compound Name4-chloro-2-fluoro-N-methoxy-5-methylaniline
PubChem CID143098609
Molecular FormulaC8H9ClFNO
Molecular Weight189.62 g/mol
Exact Mass189.04
IUPAC Name4-chloro-2-fluoro-N-methoxy-5-methylaniline
SMILESCONc1cc(C)c(Cl)cc1F
InChIInChI=1S/C8H9ClFNO/c1-5-3-8(11-12-2)7(10)4-6(5)9/h3-4,11H,1-2H3
InChIKeyQZZKGBLECSSJHP-UHFFFAOYSA-N
XLogP2.76
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.62
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-fluoro-N,4-dimethylaniline
CID 131225434
4-chloro-2-fluoro-5-methylbenzenethiol
CID 131028192
phenyl N-(4-chloro-2-fluoro-5-methylphenyl)carbamate
CID 18615647
2-chloro-N-(4-chloro-2-methoxy-5-methylphenyl)-4,5-difluorobenzamide
CID 4852133
4-chloro-N,2,5-trimethylaniline
CID 82550905
4-chloro-N-[(2,5-difluorophenyl)methyl]-2-methoxy-5-methylaniline
CID 43312549
4-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-2-methoxy-5-methylaniline
CID 63419097
4-chloro-N-cyclopentyl-2-methoxy-5-methylaniline
CID 30050493
1,5-dichloro-2,4-dimethylbenzene
CID 4174838
phenyl N-(4-chloro-2-fluoro-5-methylanilino)-N-(4-chloro-2-fluoro-5-methylphenyl)carbamate
CID 70115368
4-chloro-2-fluoro-5-methylaniline;phenyl N-(4-chloro-2-fluoro-5-methylphenyl)carbamate
CID 70115366
4-chloro-N-[(3,5-difluorophenyl)methyl]-2-methoxy-5-methylaniline
CID 105402906

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-N-methoxy-5-methylaniline?
The IUPAC name of 4-chloro-2-fluoro-N-methoxy-5-methylaniline (CID 143098609) is 4-chloro-2-fluoro-N-methoxy-5-methylaniline.
What is the SMILES notation for 4-chloro-2-fluoro-N-methoxy-5-methylaniline?
The canonical SMILES for 4-chloro-2-fluoro-N-methoxy-5-methylaniline is CONc1cc(C)c(Cl)cc1F.
What is the InChIKey of 4-chloro-2-fluoro-N-methoxy-5-methylaniline?
The InChIKey is QZZKGBLECSSJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClFNO/c1-5-3-8(11-12-2)7(10)4-6(5)9/h3-4,11H,1-2H3.
What are the key properties of 4-chloro-2-fluoro-N-methoxy-5-methylaniline?
4-chloro-2-fluoro-N-methoxy-5-methylaniline has a molecular weight of 189.62 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-N-methoxy-5-methylaniline is sourced from PubChem (CID 143098609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).