3-fluoro-N-(3-hydroxybutyl)-N,4-dimethylbenzamide

C13H18FNO2 — CID 111695800

IUPAC3-fluoro-N-(3-hydroxybutyl)-N,4-dimethylbenzamide
SMILESCc1ccc(C(=O)N(C)CCC(C)O)cc1F
InChIInChI=1S/C13H18FNO2/c1-9-4-5-11(8-12(9)14)13(17)15(3)7-6-10(2)16/h4-5,8,10,16H,6-7H2,1-3H3
InChIKeyDAQQBTCMKXSQBD-UHFFFAOYSA-N
MW239.29 g/mol
LogP1.98
Rot. Bonds4

About 3-fluoro-N-(3-hydroxybutyl)-N,4-dimethylbenzamide

3-fluoro-N-(3-hydroxybutyl)-N,4-dimethylbenzamide (PubChem CID 111695800) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is 3-fluoro-N-(3-hydroxybutyl)-N,4-dimethylbenzamide.

Molecular Properties

Compound Name3-fluoro-N-(3-hydroxybutyl)-N,4-dimethylbenzamide
PubChem CID111695800
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name3-fluoro-N-(3-hydroxybutyl)-N,4-dimethylbenzamide
SMILESCc1ccc(C(=O)N(C)CCC(C)O)cc1F
InChIInChI=1S/C13H18FNO2/c1-9-4-5-11(8-12(9)14)13(17)15(3)7-6-10(2)16/h4-5,8,10,16H,6-7H2,1-3H3
InChIKeyDAQQBTCMKXSQBD-UHFFFAOYSA-N
XLogP1.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-hydroxy-N-(3-hydroxybutyl)-N,4-dimethylbenzamide
CID 115993845
3-fluoro-N,4-dimethyl-N-(3,3,3-trifluoropropyl)benzamide
CID 86833486
methyl 3-[(3-fluoro-4-methylbenzoyl)-methylamino]propanoate
CID 54979810
4-(3,4-difluorophenoxy)-N-(3-hydroxybutyl)-N-methylbenzamide
CID 111758314
4-bromo-N-(3-hydroxybutyl)-N-methyl-3-(trifluoromethyl)benzamide
CID 115735357
methyl 4-[(3-fluoro-4-methylbenzoyl)-methylamino]butanoate
CID 54943134
N-(3-hydroxybutyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 115673368
ethyl 2-[(3-fluoro-4-methylbenzoyl)-methylamino]acetate
CID 55003691
4-hydroxy-N-(3-hydroxybutyl)-N,2-dimethylbenzamide
CID 113341456
N-(3-hydroxybutyl)-N-methyl-3-sulfanylbenzamide
CID 107035726
3-fluoro-N-(2-hydroxypropyl)-4-methylbenzamide
CID 42919303
4-(difluoromethoxy)-N-(3-hydroxybutyl)-N-methylbenzamide
CID 115673441

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(3-hydroxybutyl)-N,4-dimethylbenzamide?
The IUPAC name of 3-fluoro-N-(3-hydroxybutyl)-N,4-dimethylbenzamide (CID 111695800) is 3-fluoro-N-(3-hydroxybutyl)-N,4-dimethylbenzamide.
What is the SMILES notation for 3-fluoro-N-(3-hydroxybutyl)-N,4-dimethylbenzamide?
The canonical SMILES for 3-fluoro-N-(3-hydroxybutyl)-N,4-dimethylbenzamide is Cc1ccc(C(=O)N(C)CCC(C)O)cc1F.
What is the InChIKey of 3-fluoro-N-(3-hydroxybutyl)-N,4-dimethylbenzamide?
The InChIKey is DAQQBTCMKXSQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-9-4-5-11(8-12(9)14)13(17)15(3)7-6-10(2)16/h4-5,8,10,16H,6-7H2,1-3H3.
What are the key properties of 3-fluoro-N-(3-hydroxybutyl)-N,4-dimethylbenzamide?
3-fluoro-N-(3-hydroxybutyl)-N,4-dimethylbenzamide has a molecular weight of 239.29 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(3-hydroxybutyl)-N,4-dimethylbenzamide is sourced from PubChem (CID 111695800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).