4-[(4-butan-2-ylanilino)methyl]-2-fluorophenol

C17H20FNO — CID 107685413

IUPAC4-[(4-butan-2-ylanilino)methyl]-2-fluorophenol
SMILESCCC(C)c1ccc(NCc2ccc(O)c(F)c2)cc1
InChIInChI=1S/C17H20FNO/c1-3-12(2)14-5-7-15(8-6-14)19-11-13-4-9-17(20)16(18)10-13/h4-10,12,19-20H,3,11H2,1-2H3
InChIKeyYWVKKFLHSMDPDT-UHFFFAOYSA-N
MW273.35 g/mol
LogP4.66
Rot. Bonds5

About 4-[(4-butan-2-ylanilino)methyl]-2-fluorophenol

4-[(4-butan-2-ylanilino)methyl]-2-fluorophenol (PubChem CID 107685413) has the molecular formula C17H20FNO and a molecular weight of 273.35 g/mol. Its IUPAC name is 4-[(4-butan-2-ylanilino)methyl]-2-fluorophenol.

Molecular Properties

Compound Name4-[(4-butan-2-ylanilino)methyl]-2-fluorophenol
PubChem CID107685413
Molecular FormulaC17H20FNO
Molecular Weight273.35 g/mol
Exact Mass273.15
IUPAC Name4-[(4-butan-2-ylanilino)methyl]-2-fluorophenol
SMILESCCC(C)c1ccc(NCc2ccc(O)c(F)c2)cc1
InChIInChI=1S/C17H20FNO/c1-3-12(2)14-5-7-15(8-6-14)19-11-13-4-9-17(20)16(18)10-13/h4-10,12,19-20H,3,11H2,1-2H3
InChIKeyYWVKKFLHSMDPDT-UHFFFAOYSA-N
XLogP4.66
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-butan-2-yl-N-[(3,4-difluorophenyl)methyl]aniline
CID 43230078
4-butan-2-yl-N-[(3,5-difluorophenyl)methyl]aniline
CID 106528332
4-butan-2-yl-N-[(4-chlorophenyl)methyl]aniline
CID 43230048
4-[(4-ethylsulfonylanilino)methyl]-2-fluorophenol
CID 107685446
4-butan-2-yl-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 43230072
4-[[4-(difluoromethyl)phenyl]methylamino]-2-fluorophenol
CID 115524031
2-fluoro-4-[(4-methylsulfonylanilino)methyl]phenol
CID 107685275
2-fluoro-4-[(3-fluoro-5-methylanilino)methyl]phenol
CID 107685847
4-butan-2-yl-N-[(4-methoxy-3-methylphenyl)methyl]aniline
CID 43780458
4-[(3-bromo-4-fluoroanilino)methyl]-2-fluorophenol
CID 107686001
2-fluoro-4-[(4-nitroanilino)methyl]phenol
CID 83325465
2-fluoro-4-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]phenol
CID 96934858

Frequently Asked Questions

What is the IUPAC name of 4-[(4-butan-2-ylanilino)methyl]-2-fluorophenol?
The IUPAC name of 4-[(4-butan-2-ylanilino)methyl]-2-fluorophenol (CID 107685413) is 4-[(4-butan-2-ylanilino)methyl]-2-fluorophenol.
What is the SMILES notation for 4-[(4-butan-2-ylanilino)methyl]-2-fluorophenol?
The canonical SMILES for 4-[(4-butan-2-ylanilino)methyl]-2-fluorophenol is CCC(C)c1ccc(NCc2ccc(O)c(F)c2)cc1.
What is the InChIKey of 4-[(4-butan-2-ylanilino)methyl]-2-fluorophenol?
The InChIKey is YWVKKFLHSMDPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO/c1-3-12(2)14-5-7-15(8-6-14)19-11-13-4-9-17(20)16(18)10-13/h4-10,12,19-20H,3,11H2,1-2H3.
What are the key properties of 4-[(4-butan-2-ylanilino)methyl]-2-fluorophenol?
4-[(4-butan-2-ylanilino)methyl]-2-fluorophenol has a molecular weight of 273.35 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-butan-2-ylanilino)methyl]-2-fluorophenol is sourced from PubChem (CID 107685413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).