4-[3-[(2,2-difluoro-3-hydroxypropyl)amino]butyl]phenol

C13H19F2NO2 — CID 113472109

IUPAC4-[3-[(2,2-difluoro-3-hydroxypropyl)amino]butyl]phenol
SMILESCC(CCc1ccc(O)cc1)NCC(F)(F)CO
InChIInChI=1S/C13H19F2NO2/c1-10(16-8-13(14,15)9-17)2-3-11-4-6-12(18)7-5-11/h4-7,10,16-18H,2-3,8-9H2,1H3
InChIKeyYFCUPZHZVCBSFN-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.93
Rot. Bonds7

About 4-[3-[(2,2-difluoro-3-hydroxypropyl)amino]butyl]phenol

4-[3-[(2,2-difluoro-3-hydroxypropyl)amino]butyl]phenol (PubChem CID 113472109) has the molecular formula C13H19F2NO2 and a molecular weight of 259.30 g/mol. Its IUPAC name is 4-[3-[(2,2-difluoro-3-hydroxypropyl)amino]butyl]phenol.

Molecular Properties

Compound Name4-[3-[(2,2-difluoro-3-hydroxypropyl)amino]butyl]phenol
PubChem CID113472109
Molecular FormulaC13H19F2NO2
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name4-[3-[(2,2-difluoro-3-hydroxypropyl)amino]butyl]phenol
SMILESCC(CCc1ccc(O)cc1)NCC(F)(F)CO
InChIInChI=1S/C13H19F2NO2/c1-10(16-8-13(14,15)9-17)2-3-11-4-6-12(18)7-5-11/h4-7,10,16-18H,2-3,8-9H2,1H3
InChIKeyYFCUPZHZVCBSFN-UHFFFAOYSA-N
XLogP1.93
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(2,2,3-trimethylbutylamino)butyl]phenol
CID 102673404
4-[3-(3-methylbutylamino)butyl]phenol
CID 43193057
4-[3-(2-hydroxybutylamino)butyl]phenol
CID 113492026
3-[1-(4-bromophenyl)propan-2-ylamino]-2,2-difluoropropan-1-ol
CID 103522473
4-[3-(2-methylbutan-2-ylamino)butyl]phenol
CID 43824453
4-[3-[(4-methylphenyl)methylamino]butyl]phenol
CID 43196100
4-[(3R)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol
CID 54511815
4-[3-(2-methylpentylamino)butyl]phenol
CID 43746652
4-[3-(5-methylhexylamino)butyl]phenol
CID 115324450
2,2-dimethyl-3-(4-phenylbutan-2-ylamino)propan-1-ol
CID 81413862
3-[4-(4-hydroxyphenyl)butan-2-ylamino]-2-methylpropanenitrile
CID 62646914
4-[(3R)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;hydrobromide
CID 173443354

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2,2-difluoro-3-hydroxypropyl)amino]butyl]phenol?
The IUPAC name of 4-[3-[(2,2-difluoro-3-hydroxypropyl)amino]butyl]phenol (CID 113472109) is 4-[3-[(2,2-difluoro-3-hydroxypropyl)amino]butyl]phenol.
What is the SMILES notation for 4-[3-[(2,2-difluoro-3-hydroxypropyl)amino]butyl]phenol?
The canonical SMILES for 4-[3-[(2,2-difluoro-3-hydroxypropyl)amino]butyl]phenol is CC(CCc1ccc(O)cc1)NCC(F)(F)CO.
What is the InChIKey of 4-[3-[(2,2-difluoro-3-hydroxypropyl)amino]butyl]phenol?
The InChIKey is YFCUPZHZVCBSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO2/c1-10(16-8-13(14,15)9-17)2-3-11-4-6-12(18)7-5-11/h4-7,10,16-18H,2-3,8-9H2,1H3.
What are the key properties of 4-[3-[(2,2-difluoro-3-hydroxypropyl)amino]butyl]phenol?
4-[3-[(2,2-difluoro-3-hydroxypropyl)amino]butyl]phenol has a molecular weight of 259.30 g/mol, XLogP of 1.93, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2,2-difluoro-3-hydroxypropyl)amino]butyl]phenol is sourced from PubChem (CID 113472109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).