2-[1-(4-fluoro-3-methylanilino)ethyl]benzene-1,4-diol

C15H16FNO2 — CID 62810903

IUPAC2-[1-(4-fluoro-3-methylanilino)ethyl]benzene-1,4-diol
SMILESCc1cc(NC(C)c2cc(O)ccc2O)ccc1F
InChIInChI=1S/C15H16FNO2/c1-9-7-11(3-5-14(9)16)17-10(2)13-8-12(18)4-6-15(13)19/h3-8,10,17-19H,1-2H3
InChIKeyCFTYBYMGNWHHLZ-UHFFFAOYSA-N
MW261.30 g/mol
LogP3.72
Rot. Bonds3

About 2-[1-(4-fluoro-3-methylanilino)ethyl]benzene-1,4-diol

2-[1-(4-fluoro-3-methylanilino)ethyl]benzene-1,4-diol (PubChem CID 62810903) has the molecular formula C15H16FNO2 and a molecular weight of 261.30 g/mol. Its IUPAC name is 2-[1-(4-fluoro-3-methylanilino)ethyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[1-(4-fluoro-3-methylanilino)ethyl]benzene-1,4-diol
PubChem CID62810903
Molecular FormulaC15H16FNO2
Molecular Weight261.30 g/mol
Exact Mass261.12
IUPAC Name2-[1-(4-fluoro-3-methylanilino)ethyl]benzene-1,4-diol
SMILESCc1cc(NC(C)c2cc(O)ccc2O)ccc1F
InChIInChI=1S/C15H16FNO2/c1-9-7-11(3-5-14(9)16)17-10(2)13-8-12(18)4-6-15(13)19/h3-8,10,17-19H,1-2H3
InChIKeyCFTYBYMGNWHHLZ-UHFFFAOYSA-N
XLogP3.72
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(4-fluoro-3-methylanilino)ethyl]-4-methylphenol
CID 62810550
2-[1-(4-chloroanilino)ethyl]benzene-1,4-diol
CID 43194306
2-[1-(4-chloro-3-fluoroanilino)ethyl]benzene-1,4-diol
CID 43721515
5-[1-(2,5-dihydroxyphenyl)ethylamino]-2-fluorobenzoic acid
CID 43727942
2-[1-(3,4,5-trifluoroanilino)ethyl]benzene-1,4-diol
CID 62809500
2-[1-(4-methylanilino)ethyl]benzene-1,4-diol
CID 43196503
2-[1-(2,3,5,6-tetrafluoroanilino)ethyl]benzene-1,4-diol
CID 107644082
2-[1-(5-chloro-2-fluoroanilino)ethyl]benzene-1,4-diol
CID 43438338
2-[1-(3-chloroanilino)ethyl]benzene-1,4-diol
CID 43194193
2-[1-(4-fluoro-2-methylanilino)ethyl]benzene-1,4-diol
CID 43195958
N-[1-(5-bromo-2-fluorophenyl)ethyl]-4-fluoro-3-methylaniline
CID 82964329
2-[1-(3-propan-2-ylanilino)ethyl]benzene-1,4-diol
CID 43204592

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluoro-3-methylanilino)ethyl]benzene-1,4-diol?
The IUPAC name of 2-[1-(4-fluoro-3-methylanilino)ethyl]benzene-1,4-diol (CID 62810903) is 2-[1-(4-fluoro-3-methylanilino)ethyl]benzene-1,4-diol.
What is the SMILES notation for 2-[1-(4-fluoro-3-methylanilino)ethyl]benzene-1,4-diol?
The canonical SMILES for 2-[1-(4-fluoro-3-methylanilino)ethyl]benzene-1,4-diol is Cc1cc(NC(C)c2cc(O)ccc2O)ccc1F.
What is the InChIKey of 2-[1-(4-fluoro-3-methylanilino)ethyl]benzene-1,4-diol?
The InChIKey is CFTYBYMGNWHHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO2/c1-9-7-11(3-5-14(9)16)17-10(2)13-8-12(18)4-6-15(13)19/h3-8,10,17-19H,1-2H3.
What are the key properties of 2-[1-(4-fluoro-3-methylanilino)ethyl]benzene-1,4-diol?
2-[1-(4-fluoro-3-methylanilino)ethyl]benzene-1,4-diol has a molecular weight of 261.30 g/mol, XLogP of 3.72, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluoro-3-methylanilino)ethyl]benzene-1,4-diol is sourced from PubChem (CID 62810903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).