4-fluoro-2-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]phenol

C14H22FNO2 — CID 114176827

IUPAC4-fluoro-2-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]phenol
SMILESCC(C)(C)C(CCO)NCc1cc(F)ccc1O
InChIInChI=1S/C14H22FNO2/c1-14(2,3)13(6-7-17)16-9-10-8-11(15)4-5-12(10)18/h4-5,8,13,16-18H,6-7,9H2,1-3H3
InChIKeyWJLLNCHNZPILGL-UHFFFAOYSA-N
MW255.33 g/mol
LogP2.42
Rot. Bonds5

About 4-fluoro-2-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]phenol

4-fluoro-2-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]phenol (PubChem CID 114176827) has the molecular formula C14H22FNO2 and a molecular weight of 255.33 g/mol. Its IUPAC name is 4-fluoro-2-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]phenol.

Molecular Properties

Compound Name4-fluoro-2-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]phenol
PubChem CID114176827
Molecular FormulaC14H22FNO2
Molecular Weight255.33 g/mol
Exact Mass255.16
IUPAC Name4-fluoro-2-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]phenol
SMILESCC(C)(C)C(CCO)NCc1cc(F)ccc1O
InChIInChI=1S/C14H22FNO2/c1-14(2,3)13(6-7-17)16-9-10-8-11(15)4-5-12(10)18/h4-5,8,13,16-18H,6-7,9H2,1-3H3
InChIKeyWJLLNCHNZPILGL-UHFFFAOYSA-N
XLogP2.42
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.33
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-fluorophenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 103949872
3-[(3-fluorophenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 103949846
3-[(4-bromo-2-fluorophenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 103949915
4-fluoro-2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenol
CID 103948850
4-fluoro-3-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]benzonitrile
CID 103949898
1-chloro-N-[(2,4-difluorophenyl)methyl]-4,4-dimethylpentan-3-amine
CID 106354143
3-[(2,4-dimethoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 104666985
4,4-dimethyl-3-[[2-(trifluoromethoxy)phenyl]methylamino]pentan-1-ol
CID 106348987
3-[(5-bromo-2-methoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 103949899
3-(benzylamino)-4,4-dimethylpentan-1-ol
CID 103949930
4-fluoro-2-[(pent-1-yn-3-ylamino)methyl]phenol
CID 106225386
4-fluoro-2-[[1-(3-fluorophenyl)ethylamino]methyl]phenol
CID 103947979

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]phenol?
The IUPAC name of 4-fluoro-2-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]phenol (CID 114176827) is 4-fluoro-2-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]phenol.
What is the SMILES notation for 4-fluoro-2-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]phenol?
The canonical SMILES for 4-fluoro-2-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]phenol is CC(C)(C)C(CCO)NCc1cc(F)ccc1O.
What is the InChIKey of 4-fluoro-2-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]phenol?
The InChIKey is WJLLNCHNZPILGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNO2/c1-14(2,3)13(6-7-17)16-9-10-8-11(15)4-5-12(10)18/h4-5,8,13,16-18H,6-7,9H2,1-3H3.
What are the key properties of 4-fluoro-2-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]phenol?
4-fluoro-2-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]phenol has a molecular weight of 255.33 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]phenol is sourced from PubChem (CID 114176827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).