3-(3,4-difluorophenyl)-2-(dimethylamino)-1-(3-hydroxyphenyl)propan-1-one

C17H17F2NO2 — CID 172791877

IUPAC3-(3,4-difluorophenyl)-2-(dimethylamino)-1-(3-hydroxyphenyl)propan-1-one
SMILESCN(C)C(Cc1ccc(F)c(F)c1)C(=O)c1cccc(O)c1
InChIInChI=1S/C17H17F2NO2/c1-20(2)16(9-11-6-7-14(18)15(19)8-11)17(22)12-4-3-5-13(21)10-12/h3-8,10,16,21H,9H2,1-2H3
InChIKeyPRFVLDLHMXDNBI-UHFFFAOYSA-N
MW305.32 g/mol
LogP3.03
Rot. Bonds5

About 3-(3,4-difluorophenyl)-2-(dimethylamino)-1-(3-hydroxyphenyl)propan-1-one

3-(3,4-difluorophenyl)-2-(dimethylamino)-1-(3-hydroxyphenyl)propan-1-one (PubChem CID 172791877) has the molecular formula C17H17F2NO2 and a molecular weight of 305.32 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-2-(dimethylamino)-1-(3-hydroxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-2-(dimethylamino)-1-(3-hydroxyphenyl)propan-1-one
PubChem CID172791877
Molecular FormulaC17H17F2NO2
Molecular Weight305.32 g/mol
Exact Mass305.12
IUPAC Name3-(3,4-difluorophenyl)-2-(dimethylamino)-1-(3-hydroxyphenyl)propan-1-one
SMILESCN(C)C(Cc1ccc(F)c(F)c1)C(=O)c1cccc(O)c1
InChIInChI=1S/C17H17F2NO2/c1-20(2)16(9-11-6-7-14(18)15(19)8-11)17(22)12-4-3-5-13(21)10-12/h3-8,10,16,21H,9H2,1-2H3
InChIKeyPRFVLDLHMXDNBI-UHFFFAOYSA-N
XLogP3.03
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3,4-difluorophenyl)methyl]-3-(dimethylamino)-1-(3-hydroxyphenyl)propan-1-one
CID 18767233
3-[3-(3,4-difluorophenyl)-2-(dimethylamino)propyl]phenol
CID 174454339
2-[(dimethylamino)methyl]-3-(4-fluorophenyl)-1-(3-hydroxyphenyl)propan-1-one;hydrochloride
CID 18767296
(2S)-2-[(3,4-difluorophenyl)methyl]-3-(dimethylamino)-1-(3-methoxyphenyl)propan-1-one;hydrochloride
CID 70009309
2-(dimethylamino)-1,3-diphenylpropan-1-one;hydrochloride
CID 15945335
2-(dimethylamino)-1-naphthalen-2-yl-3-phenylpropan-1-one
CID 13379507
3-[1-(dimethylamino)-2-(8-fluoronaphthalen-2-yl)ethyl]phenol;hydrochloride
CID 139758183
1-(3-hydroxyphenyl)-2,2-dimethoxyethanone
CID 19101529
4-(3,4-difluorophenyl)-3-methylbutanoic acid
CID 82935908
4-(3-hydroxyphenyl)-3-methyl-4-oxobutanenitrile
CID 82038311
2-(dimethylamino)-3-(4-nitrophenyl)-1-phenylpropan-1-one
CID 12727858
1-(3-hydroxyphenyl)-2-(methylamino)-3-phenylpropan-1-one
CID 56974178

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-2-(dimethylamino)-1-(3-hydroxyphenyl)propan-1-one?
The IUPAC name of 3-(3,4-difluorophenyl)-2-(dimethylamino)-1-(3-hydroxyphenyl)propan-1-one (CID 172791877) is 3-(3,4-difluorophenyl)-2-(dimethylamino)-1-(3-hydroxyphenyl)propan-1-one.
What is the SMILES notation for 3-(3,4-difluorophenyl)-2-(dimethylamino)-1-(3-hydroxyphenyl)propan-1-one?
The canonical SMILES for 3-(3,4-difluorophenyl)-2-(dimethylamino)-1-(3-hydroxyphenyl)propan-1-one is CN(C)C(Cc1ccc(F)c(F)c1)C(=O)c1cccc(O)c1.
What is the InChIKey of 3-(3,4-difluorophenyl)-2-(dimethylamino)-1-(3-hydroxyphenyl)propan-1-one?
The InChIKey is PRFVLDLHMXDNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2NO2/c1-20(2)16(9-11-6-7-14(18)15(19)8-11)17(22)12-4-3-5-13(21)10-12/h3-8,10,16,21H,9H2,1-2H3.
What are the key properties of 3-(3,4-difluorophenyl)-2-(dimethylamino)-1-(3-hydroxyphenyl)propan-1-one?
3-(3,4-difluorophenyl)-2-(dimethylamino)-1-(3-hydroxyphenyl)propan-1-one has a molecular weight of 305.32 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-2-(dimethylamino)-1-(3-hydroxyphenyl)propan-1-one is sourced from PubChem (CID 172791877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).