2-[(2-tert-butylanilino)methyl]-4-fluorophenol

C17H20FNO — CID 107694289

IUPAC2-[(2-tert-butylanilino)methyl]-4-fluorophenol
SMILESCC(C)(C)c1ccccc1NCc1cc(F)ccc1O
InChIInChI=1S/C17H20FNO/c1-17(2,3)14-6-4-5-7-15(14)19-11-12-10-13(18)8-9-16(12)20/h4-10,19-20H,11H2,1-3H3
InChIKeyYKZVWGGZAQEHQC-UHFFFAOYSA-N
MW273.35 g/mol
LogP4.44
Rot. Bonds3

About 2-[(2-tert-butylanilino)methyl]-4-fluorophenol

2-[(2-tert-butylanilino)methyl]-4-fluorophenol (PubChem CID 107694289) has the molecular formula C17H20FNO and a molecular weight of 273.35 g/mol. Its IUPAC name is 2-[(2-tert-butylanilino)methyl]-4-fluorophenol.

Molecular Properties

Compound Name2-[(2-tert-butylanilino)methyl]-4-fluorophenol
PubChem CID107694289
Molecular FormulaC17H20FNO
Molecular Weight273.35 g/mol
Exact Mass273.15
IUPAC Name2-[(2-tert-butylanilino)methyl]-4-fluorophenol
SMILESCC(C)(C)c1ccccc1NCc1cc(F)ccc1O
InChIInChI=1S/C17H20FNO/c1-17(2,3)14-6-4-5-7-15(14)19-11-12-10-13(18)8-9-16(12)20/h4-10,19-20H,11H2,1-3H3
InChIKeyYKZVWGGZAQEHQC-UHFFFAOYSA-N
XLogP4.44
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 54.44
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

2-tert-butyl-N-[(5-fluoro-2-methylphenyl)methyl]aniline
CID 105371074
2-[(2-tert-butylanilino)methyl]-4-methylphenol;2-[(2-methoxyanilino)methyl]-4-methylphenol
CID 167564894
3-[(5-fluoro-2-hydroxyphenyl)methylamino]-2-methylbenzenesulfonamide
CID 107694407
2-[(4-fluoro-2-methoxyanilino)methyl]phenol
CID 54968351
4-fluoro-2-[[2-methyl-5-(trifluoromethyl)anilino]methyl]phenol
CID 107694477
2-[(5-bromo-2-methylanilino)methyl]-4-fluorophenol
CID 103947747
2-[1-(2-tert-butylanilino)ethyl]-5-fluorophenol
CID 63064456
2-tert-butyl-N-[(3-chloro-2-fluorophenyl)methyl]aniline
CID 114487326
N-[(2-bromo-4-fluorophenyl)methyl]-2-(trifluoromethyl)aniline
CID 29040115
4-fluoro-3-[(5-fluoro-2-hydroxyphenyl)methylamino]benzoic acid
CID 107694345
2-[(2,5-dimethyl-4-nitroanilino)methyl]-4-fluorophenol
CID 107694590
4-fluoro-2-[[(2-pyrrolidin-1-yl-3-pyridinyl)amino]methyl]phenol
CID 103947898

Frequently Asked Questions

What is the IUPAC name of 2-[(2-tert-butylanilino)methyl]-4-fluorophenol?
The IUPAC name of 2-[(2-tert-butylanilino)methyl]-4-fluorophenol (CID 107694289) is 2-[(2-tert-butylanilino)methyl]-4-fluorophenol.
What is the SMILES notation for 2-[(2-tert-butylanilino)methyl]-4-fluorophenol?
The canonical SMILES for 2-[(2-tert-butylanilino)methyl]-4-fluorophenol is CC(C)(C)c1ccccc1NCc1cc(F)ccc1O.
What is the InChIKey of 2-[(2-tert-butylanilino)methyl]-4-fluorophenol?
The InChIKey is YKZVWGGZAQEHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO/c1-17(2,3)14-6-4-5-7-15(14)19-11-12-10-13(18)8-9-16(12)20/h4-10,19-20H,11H2,1-3H3.
What are the key properties of 2-[(2-tert-butylanilino)methyl]-4-fluorophenol?
2-[(2-tert-butylanilino)methyl]-4-fluorophenol has a molecular weight of 273.35 g/mol, XLogP of 4.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-tert-butylanilino)methyl]-4-fluorophenol is sourced from PubChem (CID 107694289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).