3-chloro-2-[[1-(2,5-difluorophenyl)ethylamino]methyl]phenol

C15H14ClF2NO — CID 78960006

IUPAC3-chloro-2-[[1-(2,5-difluorophenyl)ethylamino]methyl]phenol
SMILESCC(NCc1c(O)cccc1Cl)c1cc(F)ccc1F
InChIInChI=1S/C15H14ClF2NO/c1-9(11-7-10(17)5-6-14(11)18)19-8-12-13(16)3-2-4-15(12)20/h2-7,9,19-20H,8H2,1H3
InChIKeyRWLALLZYGXLMHK-UHFFFAOYSA-N
MW297.73 g/mol
LogP4.17
Rot. Bonds4

About 3-chloro-2-[[1-(2,5-difluorophenyl)ethylamino]methyl]phenol

3-chloro-2-[[1-(2,5-difluorophenyl)ethylamino]methyl]phenol (PubChem CID 78960006) has the molecular formula C15H14ClF2NO and a molecular weight of 297.73 g/mol. Its IUPAC name is 3-chloro-2-[[1-(2,5-difluorophenyl)ethylamino]methyl]phenol.

Molecular Properties

Compound Name3-chloro-2-[[1-(2,5-difluorophenyl)ethylamino]methyl]phenol
PubChem CID78960006
Molecular FormulaC15H14ClF2NO
Molecular Weight297.73 g/mol
Exact Mass297.07
IUPAC Name3-chloro-2-[[1-(2,5-difluorophenyl)ethylamino]methyl]phenol
SMILESCC(NCc1c(O)cccc1Cl)c1cc(F)ccc1F
InChIInChI=1S/C15H14ClF2NO/c1-9(11-7-10(17)5-6-14(11)18)19-8-12-13(16)3-2-4-15(12)20/h2-7,9,19-20H,8H2,1H3
InChIKeyRWLALLZYGXLMHK-UHFFFAOYSA-N
XLogP4.17
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.73
LogP ≤ 54.17
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

3-chloro-2-[[1-(2-methylphenyl)ethylamino]methyl]phenol
CID 78959248
2-(2-chloro-6-fluorophenyl)-N-[1-(2,5-difluorophenyl)ethyl]acetamide
CID 46588092
1-(2,5-difluorophenyl)-N-[(2,5-difluorophenyl)methyl]ethanamine
CID 43674183
3-chloro-2-[[(2,5-difluorophenyl)methylamino]methyl]phenol
CID 78960259
2-[1-[(2-chlorophenyl)methylamino]ethyl]-5-fluorophenol
CID 63065290
3-chloro-2-[(3-methylbutan-2-ylamino)methyl]phenol
CID 75361231
2-[[[(1S)-1-(3-bromophenyl)ethyl]amino]methyl]-3-chlorophenol
CID 114318274
(1R)-N-[(4-chloro-2-fluorophenyl)methyl]-1-(2-chlorophenyl)ethanamine
CID 104980004
3-chloro-2-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]phenol
CID 113276532
3-chloro-2-[(1-thiophen-2-ylethylamino)methyl]phenol
CID 78959997
4-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]-2-fluorophenol
CID 107685905
(1R)-N-[(2-chloro-6-fluorophenyl)methyl]-1-(4-chlorophenyl)ethanamine
CID 28517521

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[1-(2,5-difluorophenyl)ethylamino]methyl]phenol?
The IUPAC name of 3-chloro-2-[[1-(2,5-difluorophenyl)ethylamino]methyl]phenol (CID 78960006) is 3-chloro-2-[[1-(2,5-difluorophenyl)ethylamino]methyl]phenol.
What is the SMILES notation for 3-chloro-2-[[1-(2,5-difluorophenyl)ethylamino]methyl]phenol?
The canonical SMILES for 3-chloro-2-[[1-(2,5-difluorophenyl)ethylamino]methyl]phenol is CC(NCc1c(O)cccc1Cl)c1cc(F)ccc1F.
What is the InChIKey of 3-chloro-2-[[1-(2,5-difluorophenyl)ethylamino]methyl]phenol?
The InChIKey is RWLALLZYGXLMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF2NO/c1-9(11-7-10(17)5-6-14(11)18)19-8-12-13(16)3-2-4-15(12)20/h2-7,9,19-20H,8H2,1H3.
What are the key properties of 3-chloro-2-[[1-(2,5-difluorophenyl)ethylamino]methyl]phenol?
3-chloro-2-[[1-(2,5-difluorophenyl)ethylamino]methyl]phenol has a molecular weight of 297.73 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[1-(2,5-difluorophenyl)ethylamino]methyl]phenol is sourced from PubChem (CID 78960006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).