1-(4-chloro-3-fluorophenyl)-2-[(4-methylpyrimidin-2-yl)amino]ethanol

C13H13ClFN3O — CID 133411967

IUPAC1-(4-chloro-3-fluorophenyl)-2-[(4-methylpyrimidin-2-yl)amino]ethanol
SMILESCc1ccnc(NCC(O)c2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C13H13ClFN3O/c1-8-4-5-16-13(18-8)17-7-12(19)9-2-3-10(14)11(15)6-9/h2-6,12,19H,7H2,1H3,(H,16,17,18)
InChIKeyIVQAOMLZOCOCKX-UHFFFAOYSA-N
MW281.72 g/mol
LogP2.72
Rot. Bonds4

About 1-(4-chloro-3-fluorophenyl)-2-[(4-methylpyrimidin-2-yl)amino]ethanol

1-(4-chloro-3-fluorophenyl)-2-[(4-methylpyrimidin-2-yl)amino]ethanol (PubChem CID 133411967) has the molecular formula C13H13ClFN3O and a molecular weight of 281.72 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-2-[(4-methylpyrimidin-2-yl)amino]ethanol.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-2-[(4-methylpyrimidin-2-yl)amino]ethanol
PubChem CID133411967
Molecular FormulaC13H13ClFN3O
Molecular Weight281.72 g/mol
Exact Mass281.07
IUPAC Name1-(4-chloro-3-fluorophenyl)-2-[(4-methylpyrimidin-2-yl)amino]ethanol
SMILESCc1ccnc(NCC(O)c2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C13H13ClFN3O/c1-8-4-5-16-13(18-8)17-7-12(19)9-2-3-10(14)11(15)6-9/h2-6,12,19H,7H2,1H3,(H,16,17,18)
InChIKeyIVQAOMLZOCOCKX-UHFFFAOYSA-N
XLogP2.72
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.72
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-3-fluorophenyl)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]ethanol
CID 133430857
1-(4-chloro-3-fluorophenyl)-2-(methylamino)ethanol
CID 62773520
1-(4-chloro-3-fluorophenyl)-2-[(6-fluoro-2-pyridinyl)amino]ethanol
CID 133411980
1-[(4-methylpyrimidin-2-yl)amino]propan-2-ol
CID 62958560
2-[(4-methylpyrimidin-2-yl)amino]-1-(3-propan-2-yloxyphenyl)ethanol
CID 133304652
1-(4-chloro-3-fluorophenyl)-2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethanol
CID 133412013
1-(4-chloro-3-fluorophenyl)-2-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol
CID 133430923
1-(4-chloro-3-fluorophenyl)-2-[[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]amino]ethanol
CID 133430861
(1S)-1-(4-chloro-3-fluorophenyl)ethane-1,2-diol
CID 97286939
2-[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]-1-(4-chloro-3-fluorophenyl)ethanol
CID 133430921
1-(4-chloro-3-fluorophenyl)-2-(2-methyl-4-nitroanilino)ethanol
CID 133430931
(1S)-1-(4-chloro-3-fluorophenyl)propane-1,3-diol
CID 86696659

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-2-[(4-methylpyrimidin-2-yl)amino]ethanol?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-2-[(4-methylpyrimidin-2-yl)amino]ethanol (CID 133411967) is 1-(4-chloro-3-fluorophenyl)-2-[(4-methylpyrimidin-2-yl)amino]ethanol.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-2-[(4-methylpyrimidin-2-yl)amino]ethanol?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-2-[(4-methylpyrimidin-2-yl)amino]ethanol is Cc1ccnc(NCC(O)c2ccc(Cl)c(F)c2)n1.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-2-[(4-methylpyrimidin-2-yl)amino]ethanol?
The InChIKey is IVQAOMLZOCOCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3O/c1-8-4-5-16-13(18-8)17-7-12(19)9-2-3-10(14)11(15)6-9/h2-6,12,19H,7H2,1H3,(H,16,17,18).
What are the key properties of 1-(4-chloro-3-fluorophenyl)-2-[(4-methylpyrimidin-2-yl)amino]ethanol?
1-(4-chloro-3-fluorophenyl)-2-[(4-methylpyrimidin-2-yl)amino]ethanol has a molecular weight of 281.72 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)-2-[(4-methylpyrimidin-2-yl)amino]ethanol is sourced from PubChem (CID 133411967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).