3-chloro-4-fluoro-2-(methylaminomethyl)phenol

C8H9ClFNO — CID 83877302

IUPAC3-chloro-4-fluoro-2-(methylaminomethyl)phenol
SMILESCNCc1c(O)ccc(F)c1Cl
InChIInChI=1S/C8H9ClFNO/c1-11-4-5-7(12)3-2-6(10)8(5)9/h2-3,11-12H,4H2,1H3
InChIKeyKKMKWGLETIDDCF-UHFFFAOYSA-N
MW189.62 g/mol
LogP1.90
Rot. Bonds2

About 3-chloro-4-fluoro-2-(methylaminomethyl)phenol

3-chloro-4-fluoro-2-(methylaminomethyl)phenol (PubChem CID 83877302) has the molecular formula C8H9ClFNO and a molecular weight of 189.62 g/mol. Its IUPAC name is 3-chloro-4-fluoro-2-(methylaminomethyl)phenol.

Molecular Properties

Compound Name3-chloro-4-fluoro-2-(methylaminomethyl)phenol
PubChem CID83877302
Molecular FormulaC8H9ClFNO
Molecular Weight189.62 g/mol
Exact Mass189.04
IUPAC Name3-chloro-4-fluoro-2-(methylaminomethyl)phenol
SMILESCNCc1c(O)ccc(F)c1Cl
InChIInChI=1S/C8H9ClFNO/c1-11-4-5-7(12)3-2-6(10)8(5)9/h2-3,11-12H,4H2,1H3
InChIKeyKKMKWGLETIDDCF-UHFFFAOYSA-N
XLogP1.90
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.62
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-fluoro-3-(methylaminomethyl)phenol
CID 84771303
3-chloro-2-ethyl-4-fluorophenol
CID 75365718
N-[6-fluoro-3-hydroxy-2-(methylaminomethyl)phenyl]formamide
CID 137382820
3-chloro-5-fluoro-4-(methylaminomethyl)phenol
CID 84771305
2-(3-aminopropyl)-3-chloro-4-fluorophenol
CID 83881714
N-[(2-chloro-3,6-difluorophenyl)methyl]hydroxylamine
CID 117284233
2,3,4-tris(methylaminomethyl)phenol
CID 70459249
1-(3-chloro-6-fluoro-2-methylphenyl)-N-methylmethanamine
CID 84770592
3,5-difluoro-2-(methylaminomethyl)phenol
CID 84766377
1-(2,5-dichloro-3-fluoro-6-methoxyphenyl)-N-methylmethanamine
CID 83897923
3-bromo-2-(methylaminomethyl)phenol
CID 84734958
1-(2-chloro-3-fluoro-5,6-dimethoxyphenyl)-N-methylmethanamine
CID 84697228

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-2-(methylaminomethyl)phenol?
The IUPAC name of 3-chloro-4-fluoro-2-(methylaminomethyl)phenol (CID 83877302) is 3-chloro-4-fluoro-2-(methylaminomethyl)phenol.
What is the SMILES notation for 3-chloro-4-fluoro-2-(methylaminomethyl)phenol?
The canonical SMILES for 3-chloro-4-fluoro-2-(methylaminomethyl)phenol is CNCc1c(O)ccc(F)c1Cl.
What is the InChIKey of 3-chloro-4-fluoro-2-(methylaminomethyl)phenol?
The InChIKey is KKMKWGLETIDDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClFNO/c1-11-4-5-7(12)3-2-6(10)8(5)9/h2-3,11-12H,4H2,1H3.
What are the key properties of 3-chloro-4-fluoro-2-(methylaminomethyl)phenol?
3-chloro-4-fluoro-2-(methylaminomethyl)phenol has a molecular weight of 189.62 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-2-(methylaminomethyl)phenol is sourced from PubChem (CID 83877302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).