3-fluoro-4-[2-[4-(4-fluorophenyl)butan-2-ylamino]ethyl]phenol

C18H21F2NO — CID 57026283

IUPAC3-fluoro-4-[2-[4-(4-fluorophenyl)butan-2-ylamino]ethyl]phenol
SMILESCC(CCc1ccc(F)cc1)NCCc1ccc(O)cc1F
InChIInChI=1S/C18H21F2NO/c1-13(2-3-14-4-7-16(19)8-5-14)21-11-10-15-6-9-17(22)12-18(15)20/h4-9,12-13,21-22H,2-3,10-11H2,1H3
InChIKeyTVMJVEBXIOPOFS-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.82
Rot. Bonds7

About 3-fluoro-4-[2-[4-(4-fluorophenyl)butan-2-ylamino]ethyl]phenol

3-fluoro-4-[2-[4-(4-fluorophenyl)butan-2-ylamino]ethyl]phenol (PubChem CID 57026283) has the molecular formula C18H21F2NO and a molecular weight of 305.37 g/mol. Its IUPAC name is 3-fluoro-4-[2-[4-(4-fluorophenyl)butan-2-ylamino]ethyl]phenol.

Molecular Properties

Compound Name3-fluoro-4-[2-[4-(4-fluorophenyl)butan-2-ylamino]ethyl]phenol
PubChem CID57026283
Molecular FormulaC18H21F2NO
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name3-fluoro-4-[2-[4-(4-fluorophenyl)butan-2-ylamino]ethyl]phenol
SMILESCC(CCc1ccc(F)cc1)NCCc1ccc(O)cc1F
InChIInChI=1S/C18H21F2NO/c1-13(2-3-14-4-7-16(19)8-5-14)21-11-10-15-6-9-17(22)12-18(15)20/h4-9,12-13,21-22H,2-3,10-11H2,1H3
InChIKeyTVMJVEBXIOPOFS-UHFFFAOYSA-N
XLogP3.82
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-4-(3-methylbutyl)phenol
CID 59755829
4-[3-(3-methylbutylamino)butyl]phenol
CID 43193057
4-[4-(2,4-difluorophenyl)butan-2-ylamino]butanoic acid
CID 122035922
4-[3-[(5-chloro-2-fluorophenyl)methylamino]butyl]phenol
CID 115762242
3-[[4-(4-fluorophenyl)butan-2-ylamino]methyl]-2,4-bis(hydroxymethyl)phenol
CID 21314005
hydron;4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol;chloride
CID 54759025
4-[2-[1-(2-fluorophenyl)propan-2-ylamino]ethyl]phenol
CID 114829509
4-[[4-(2,4-difluorophenyl)butan-2-ylamino]methyl]benzoic acid
CID 122036055
N-[2-(2,4-difluorophenyl)ethyl]-1-methoxypropan-2-amine
CID 115663744
4-[3-(5-methylhexylamino)butyl]phenol
CID 115324450
4-[3-(2-thiophen-3-ylethylamino)butyl]phenol
CID 61475292
(2R)-4-(4-fluorophenyl)-N-methylbutan-2-amine
CID 42077676

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-[4-(4-fluorophenyl)butan-2-ylamino]ethyl]phenol?
The IUPAC name of 3-fluoro-4-[2-[4-(4-fluorophenyl)butan-2-ylamino]ethyl]phenol (CID 57026283) is 3-fluoro-4-[2-[4-(4-fluorophenyl)butan-2-ylamino]ethyl]phenol.
What is the SMILES notation for 3-fluoro-4-[2-[4-(4-fluorophenyl)butan-2-ylamino]ethyl]phenol?
The canonical SMILES for 3-fluoro-4-[2-[4-(4-fluorophenyl)butan-2-ylamino]ethyl]phenol is CC(CCc1ccc(F)cc1)NCCc1ccc(O)cc1F.
What is the InChIKey of 3-fluoro-4-[2-[4-(4-fluorophenyl)butan-2-ylamino]ethyl]phenol?
The InChIKey is TVMJVEBXIOPOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2NO/c1-13(2-3-14-4-7-16(19)8-5-14)21-11-10-15-6-9-17(22)12-18(15)20/h4-9,12-13,21-22H,2-3,10-11H2,1H3.
What are the key properties of 3-fluoro-4-[2-[4-(4-fluorophenyl)butan-2-ylamino]ethyl]phenol?
3-fluoro-4-[2-[4-(4-fluorophenyl)butan-2-ylamino]ethyl]phenol has a molecular weight of 305.37 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-[4-(4-fluorophenyl)butan-2-ylamino]ethyl]phenol is sourced from PubChem (CID 57026283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).