N-chloro-1-(2-fluoro-3-methoxyphenyl)methanamine

C8H9ClFNO — CID 89169985

IUPACN-chloro-1-(2-fluoro-3-methoxyphenyl)methanamine
SMILESCOc1cccc(CNCl)c1F
InChIInChI=1S/C8H9ClFNO/c1-12-7-4-2-3-6(5-11-9)8(7)10/h2-4,11H,5H2,1H3
InChIKeyQFLDDSJSHXSIHZ-UHFFFAOYSA-N
MW189.62 g/mol
LogP2.08
Rot. Bonds3

About N-chloro-1-(2-fluoro-3-methoxyphenyl)methanamine

N-chloro-1-(2-fluoro-3-methoxyphenyl)methanamine (PubChem CID 89169985) has the molecular formula C8H9ClFNO and a molecular weight of 189.62 g/mol. Its IUPAC name is N-chloro-1-(2-fluoro-3-methoxyphenyl)methanamine.

Molecular Properties

Compound NameN-chloro-1-(2-fluoro-3-methoxyphenyl)methanamine
PubChem CID89169985
Molecular FormulaC8H9ClFNO
Molecular Weight189.62 g/mol
Exact Mass189.04
IUPAC NameN-chloro-1-(2-fluoro-3-methoxyphenyl)methanamine
SMILESCOc1cccc(CNCl)c1F
InChIInChI=1S/C8H9ClFNO/c1-12-7-4-2-3-6(5-11-9)8(7)10/h2-4,11H,5H2,1H3
InChIKeyQFLDDSJSHXSIHZ-UHFFFAOYSA-N
XLogP2.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.62
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6-difluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline
CID 104791540
1-(2-fluoro-3-methoxyphenyl)-N-[(2-methylphenyl)methyl]methanamine
CID 104791604
N-[(2-fluoro-3-methoxyphenyl)methyl]-2,5-dimethylpyrrol-1-amine
CID 104791911
4-(chloromethyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline
CID 104794881
N-[(2-fluoro-3-methoxyphenyl)methyl]prop-2-en-1-amine
CID 104791408
3,5-difluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline
CID 104791512
(1S)-1-(2-chlorophenyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 104791978
2-fluoro-1-methoxy-3-(methoxymethyl)benzene
CID 70661160
3-(chloromethyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]pentan-3-amine
CID 113453891
4-chloro-N-[(2-fluoro-3-methoxyphenyl)methyl]butan-2-amine
CID 104794935
2,6-dichloro-4-fluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline
CID 104792036
1-N-[(2-fluoro-3-methoxyphenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 113453542

Frequently Asked Questions

What is the IUPAC name of N-chloro-1-(2-fluoro-3-methoxyphenyl)methanamine?
The IUPAC name of N-chloro-1-(2-fluoro-3-methoxyphenyl)methanamine (CID 89169985) is N-chloro-1-(2-fluoro-3-methoxyphenyl)methanamine.
What is the SMILES notation for N-chloro-1-(2-fluoro-3-methoxyphenyl)methanamine?
The canonical SMILES for N-chloro-1-(2-fluoro-3-methoxyphenyl)methanamine is COc1cccc(CNCl)c1F.
What is the InChIKey of N-chloro-1-(2-fluoro-3-methoxyphenyl)methanamine?
The InChIKey is QFLDDSJSHXSIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClFNO/c1-12-7-4-2-3-6(5-11-9)8(7)10/h2-4,11H,5H2,1H3.
What are the key properties of N-chloro-1-(2-fluoro-3-methoxyphenyl)methanamine?
N-chloro-1-(2-fluoro-3-methoxyphenyl)methanamine has a molecular weight of 189.62 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-1-(2-fluoro-3-methoxyphenyl)methanamine is sourced from PubChem (CID 89169985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).