1-fluoro-4-[4-(4-hydroxyphenyl)-N-methylanilino]butane-2,3-diol

C17H20FNO3 — CID 70839034

IUPAC1-fluoro-4-[4-(4-hydroxyphenyl)-N-methylanilino]butane-2,3-diol
SMILESCN(CC(O)C(O)CF)c1ccc(-c2ccc(O)cc2)cc1
InChIInChI=1S/C17H20FNO3/c1-19(11-17(22)16(21)10-18)14-6-2-12(3-7-14)13-4-8-15(20)9-5-13/h2-9,16-17,20-22H,10-11H2,1H3
InChIKeyCVEHKKJOIHBRQO-UHFFFAOYSA-N
MW305.35 g/mol
LogP2.19
Rot. Bonds6

About 1-fluoro-4-[4-(4-hydroxyphenyl)-N-methylanilino]butane-2,3-diol

1-fluoro-4-[4-(4-hydroxyphenyl)-N-methylanilino]butane-2,3-diol (PubChem CID 70839034) has the molecular formula C17H20FNO3 and a molecular weight of 305.35 g/mol. Its IUPAC name is 1-fluoro-4-[4-(4-hydroxyphenyl)-N-methylanilino]butane-2,3-diol.

Molecular Properties

Compound Name1-fluoro-4-[4-(4-hydroxyphenyl)-N-methylanilino]butane-2,3-diol
PubChem CID70839034
Molecular FormulaC17H20FNO3
Molecular Weight305.35 g/mol
Exact Mass305.14
IUPAC Name1-fluoro-4-[4-(4-hydroxyphenyl)-N-methylanilino]butane-2,3-diol
SMILESCN(CC(O)C(O)CF)c1ccc(-c2ccc(O)cc2)cc1
InChIInChI=1S/C17H20FNO3/c1-19(11-17(22)16(21)10-18)14-6-2-12(3-7-14)13-4-8-15(20)9-5-13/h2-9,16-17,20-22H,10-11H2,1H3
InChIKeyCVEHKKJOIHBRQO-UHFFFAOYSA-N
XLogP2.19
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[methyl(2-methylpropyl)amino]phenol
CID 57245584
4-[[2-chloro-2-(4-chlorophenyl)ethyl]-methylamino]phenol
CID 82214480
(2R)-1-(N-methylanilino)propan-2-ol
CID 39236034
potassium trifluoro-[(4-hydroxy-N-methylanilino)methyl]boranuide
CID 63705390
4-[[3-hydroxy-3-(4-methylphenyl)propyl]-methylamino]phenol
CID 62617440
1-(4-hydroxy-N-methylanilino)propan-2-one
CID 12814770
1-[4-[(1R)-1-aminoethyl]-N-methylanilino]propan-2-ol
CID 78935182
4-(4-hydroxyphenyl)phenol;methanol
CID 159599615
4-[4-(4-hydroxyphenyl)phenyl]phenol
CID 14496018
4-[[2-chloro-2-(2,4,6-trimethylphenyl)ethyl]-methylamino]phenol
CID 82215347
4-[[(2S)-2-hydroxypropyl]-methylamino]benzonitrile
CID 106932815
4-[bis(3-methylbutyl)amino]phenol
CID 57012672

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[4-(4-hydroxyphenyl)-N-methylanilino]butane-2,3-diol?
The IUPAC name of 1-fluoro-4-[4-(4-hydroxyphenyl)-N-methylanilino]butane-2,3-diol (CID 70839034) is 1-fluoro-4-[4-(4-hydroxyphenyl)-N-methylanilino]butane-2,3-diol.
What is the SMILES notation for 1-fluoro-4-[4-(4-hydroxyphenyl)-N-methylanilino]butane-2,3-diol?
The canonical SMILES for 1-fluoro-4-[4-(4-hydroxyphenyl)-N-methylanilino]butane-2,3-diol is CN(CC(O)C(O)CF)c1ccc(-c2ccc(O)cc2)cc1.
What is the InChIKey of 1-fluoro-4-[4-(4-hydroxyphenyl)-N-methylanilino]butane-2,3-diol?
The InChIKey is CVEHKKJOIHBRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO3/c1-19(11-17(22)16(21)10-18)14-6-2-12(3-7-14)13-4-8-15(20)9-5-13/h2-9,16-17,20-22H,10-11H2,1H3.
What are the key properties of 1-fluoro-4-[4-(4-hydroxyphenyl)-N-methylanilino]butane-2,3-diol?
1-fluoro-4-[4-(4-hydroxyphenyl)-N-methylanilino]butane-2,3-diol has a molecular weight of 305.35 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[4-(4-hydroxyphenyl)-N-methylanilino]butane-2,3-diol is sourced from PubChem (CID 70839034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).