2-(1-amino-4-methylpentan-3-yl)-3-fluorobenzene-1,4-diol

C12H18FNO2 — CID 84791489

IUPAC2-(1-amino-4-methylpentan-3-yl)-3-fluorobenzene-1,4-diol
SMILESCC(C)C(CCN)c1c(O)ccc(O)c1F
InChIInChI=1S/C12H18FNO2/c1-7(2)8(5-6-14)11-9(15)3-4-10(16)12(11)13/h3-4,7-8,15-16H,5-6,14H2,1-2H3
InChIKeyYICIGTWRHNTFSV-UHFFFAOYSA-N
MW227.28 g/mol
LogP2.33
Rot. Bonds4

About 2-(1-amino-4-methylpentan-3-yl)-3-fluorobenzene-1,4-diol

2-(1-amino-4-methylpentan-3-yl)-3-fluorobenzene-1,4-diol (PubChem CID 84791489) has the molecular formula C12H18FNO2 and a molecular weight of 227.28 g/mol. Its IUPAC name is 2-(1-amino-4-methylpentan-3-yl)-3-fluorobenzene-1,4-diol.

Molecular Properties

Compound Name2-(1-amino-4-methylpentan-3-yl)-3-fluorobenzene-1,4-diol
PubChem CID84791489
Molecular FormulaC12H18FNO2
Molecular Weight227.28 g/mol
Exact Mass227.13
IUPAC Name2-(1-amino-4-methylpentan-3-yl)-3-fluorobenzene-1,4-diol
SMILESCC(C)C(CCN)c1c(O)ccc(O)c1F
InChIInChI=1S/C12H18FNO2/c1-7(2)8(5-6-14)11-9(15)3-4-10(16)12(11)13/h3-4,7-8,15-16H,5-6,14H2,1-2H3
InChIKeyYICIGTWRHNTFSV-UHFFFAOYSA-N
XLogP2.33
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-amino-1-hydroxypropyl)-3-fluorobenzene-1,4-diol
CID 84776107
4-(1-amino-4-methylpentan-3-yl)-2-fluoro-5-methylphenol
CID 84790339
3-(3-chloro-2-fluoro-6-methylphenyl)-4-methylpentan-1-amine
CID 84802310
3-(3-bromo-2-fluoro-6-methylphenyl)-4-methylpentan-1-amine
CID 84814431
2-(3-amino-1-hydroxypropyl)-3,4-difluorophenol
CID 84671264
3-(3-amino-1-hydroxypropyl)-2-fluoro-4-methoxyphenol
CID 84783832
2,4-difluoro-3-propan-2-ylphenol
CID 147438122
3-(2-fluorophenyl)-4-methylpentan-1-amine
CID 82076064
2-(3-amino-1-hydroxypropyl)-3-fluoro-4-methoxyphenol
CID 84783831
2-(1-aminoethyl)-3,4-difluorophenol
CID 84654585
3-(2-amino-1-hydroxypropyl)-2,4-difluorophenol
CID 84777095
3-(3-chloro-4-fluoro-2-methylphenyl)-4-methylpentan-1-amine
CID 84802311

Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-4-methylpentan-3-yl)-3-fluorobenzene-1,4-diol?
The IUPAC name of 2-(1-amino-4-methylpentan-3-yl)-3-fluorobenzene-1,4-diol (CID 84791489) is 2-(1-amino-4-methylpentan-3-yl)-3-fluorobenzene-1,4-diol.
What is the SMILES notation for 2-(1-amino-4-methylpentan-3-yl)-3-fluorobenzene-1,4-diol?
The canonical SMILES for 2-(1-amino-4-methylpentan-3-yl)-3-fluorobenzene-1,4-diol is CC(C)C(CCN)c1c(O)ccc(O)c1F.
What is the InChIKey of 2-(1-amino-4-methylpentan-3-yl)-3-fluorobenzene-1,4-diol?
The InChIKey is YICIGTWRHNTFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO2/c1-7(2)8(5-6-14)11-9(15)3-4-10(16)12(11)13/h3-4,7-8,15-16H,5-6,14H2,1-2H3.
What are the key properties of 2-(1-amino-4-methylpentan-3-yl)-3-fluorobenzene-1,4-diol?
2-(1-amino-4-methylpentan-3-yl)-3-fluorobenzene-1,4-diol has a molecular weight of 227.28 g/mol, XLogP of 2.33, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-4-methylpentan-3-yl)-3-fluorobenzene-1,4-diol is sourced from PubChem (CID 84791489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).