N-(chloromethyl)-2,5-difluoro-4-methoxyaniline

C8H8ClF2NO — CID 115262759

IUPACN-(chloromethyl)-2,5-difluoro-4-methoxyaniline
SMILESCOc1cc(F)c(NCCl)cc1F
InChIInChI=1S/C8H8ClF2NO/c1-13-8-3-5(10)7(12-4-9)2-6(8)11/h2-3,12H,4H2,1H3
InChIKeyNJULVIAQJUSAOI-UHFFFAOYSA-N
MW207.61 g/mol
LogP2.58
Rot. Bonds3

About N-(chloromethyl)-2,5-difluoro-4-methoxyaniline

N-(chloromethyl)-2,5-difluoro-4-methoxyaniline (PubChem CID 115262759) has the molecular formula C8H8ClF2NO and a molecular weight of 207.61 g/mol. Its IUPAC name is N-(chloromethyl)-2,5-difluoro-4-methoxyaniline.

Molecular Properties

Compound NameN-(chloromethyl)-2,5-difluoro-4-methoxyaniline
PubChem CID115262759
Molecular FormulaC8H8ClF2NO
Molecular Weight207.61 g/mol
Exact Mass207.03
IUPAC NameN-(chloromethyl)-2,5-difluoro-4-methoxyaniline
SMILESCOc1cc(F)c(NCCl)cc1F
InChIInChI=1S/C8H8ClF2NO/c1-13-8-3-5(10)7(12-4-9)2-6(8)11/h2-3,12H,4H2,1H3
InChIKeyNJULVIAQJUSAOI-UHFFFAOYSA-N
XLogP2.58
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.61
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2,5-difluoro-4-methoxy-N-(2,2,2-trifluoroethyl)aniline
CID 115257699
2-(2,5-difluoro-4-methoxyanilino)ethanol
CID 82648067
2,5-difluoro-4-methoxy-N-methylaniline
CID 82648042
1-N-(2,5-difluoro-4-methoxyphenyl)-3-methylbutane-1,3-diamine
CID 115200419
3-(2,5-difluoro-4-methoxyanilino)propane-1,2-diol
CID 115121931
1-N-(2,5-difluoro-4-methoxyphenyl)-4-methylpentane-1,4-diamine
CID 115205186
3-(2,5-difluoro-4-methoxyanilino)-2,2-dimethylpropanoic acid
CID 115136445
2,5-difluoro-4-methoxy-N-[[1-(methylaminomethyl)cyclopropyl]methyl]aniline
CID 115244554
2,5-difluoro-4-methoxy-N-(morpholin-3-ylmethyl)aniline
CID 115237891
3-amino-N-(2,5-difluoro-4-methoxyphenyl)propanamide;hydrochloride
CID 119340315
1-(2,5-difluoro-4-methoxyphenyl)-N,2,2-trimethylpropane-1,3-diamine
CID 116949070
N-(2,5-difluoro-4-methoxyphenyl)-4-hydroxybutanamide
CID 115162824

Frequently Asked Questions

What is the IUPAC name of N-(chloromethyl)-2,5-difluoro-4-methoxyaniline?
The IUPAC name of N-(chloromethyl)-2,5-difluoro-4-methoxyaniline (CID 115262759) is N-(chloromethyl)-2,5-difluoro-4-methoxyaniline.
What is the SMILES notation for N-(chloromethyl)-2,5-difluoro-4-methoxyaniline?
The canonical SMILES for N-(chloromethyl)-2,5-difluoro-4-methoxyaniline is COc1cc(F)c(NCCl)cc1F.
What is the InChIKey of N-(chloromethyl)-2,5-difluoro-4-methoxyaniline?
The InChIKey is NJULVIAQJUSAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF2NO/c1-13-8-3-5(10)7(12-4-9)2-6(8)11/h2-3,12H,4H2,1H3.
What are the key properties of N-(chloromethyl)-2,5-difluoro-4-methoxyaniline?
N-(chloromethyl)-2,5-difluoro-4-methoxyaniline has a molecular weight of 207.61 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(chloromethyl)-2,5-difluoro-4-methoxyaniline is sourced from PubChem (CID 115262759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).