N-(1-cyanopropan-2-yl)-4-fluoro-3-methoxy-N-methylbenzamide

C13H15FN2O2 — CID 81005646

IUPACN-(1-cyanopropan-2-yl)-4-fluoro-3-methoxy-N-methylbenzamide
SMILESCOc1cc(C(=O)N(C)C(C)CC#N)ccc1F
InChIInChI=1S/C13H15FN2O2/c1-9(6-7-15)16(2)13(17)10-4-5-11(14)12(8-10)18-3/h4-5,8-9H,6H2,1-3H3
InChIKeyNHRLGJSNRSJFLQ-UHFFFAOYSA-N
MW250.27 g/mol
LogP2.21
Rot. Bonds4

About N-(1-cyanopropan-2-yl)-4-fluoro-3-methoxy-N-methylbenzamide

N-(1-cyanopropan-2-yl)-4-fluoro-3-methoxy-N-methylbenzamide (PubChem CID 81005646) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is N-(1-cyanopropan-2-yl)-4-fluoro-3-methoxy-N-methylbenzamide.

Molecular Properties

Compound NameN-(1-cyanopropan-2-yl)-4-fluoro-3-methoxy-N-methylbenzamide
PubChem CID81005646
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC NameN-(1-cyanopropan-2-yl)-4-fluoro-3-methoxy-N-methylbenzamide
SMILESCOc1cc(C(=O)N(C)C(C)CC#N)ccc1F
InChIInChI=1S/C13H15FN2O2/c1-9(6-7-15)16(2)13(17)10-4-5-11(14)12(8-10)18-3/h4-5,8-9H,6H2,1-3H3
InChIKeyNHRLGJSNRSJFLQ-UHFFFAOYSA-N
XLogP2.21
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-cyanopropan-2-yl)-3,4-difluoro-N-methylbenzamide
CID 55175707
4-amino-N-(1-cyanopropan-2-yl)-3,5-difluoro-N-methylbenzamide
CID 55173776
N-(1-cyanopropan-2-yl)-3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide
CID 63228453
3-amino-4-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzamide
CID 63221612
4-bromo-3-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzamide
CID 81005730
N-(1-cyanopropan-2-yl)-2,5-dimethoxy-N-methylbenzamide
CID 63224778
3-(4-fluoro-3-methoxyphenyl)-2-methyl-3-oxopropanenitrile
CID 81284109
N-(1-cyanopropan-2-yl)-N-methyl-2,3-dihydro-1H-isoindole-5-carboxamide
CID 113363642
3-[(5-chloro-2-methoxyphenyl)sulfamoyl]-N-(1-cyanopropan-2-yl)-N-methylbenzamide
CID 56523456
2-[(4-fluoro-3-methoxybenzoyl)-methylamino]acetic acid
CID 81283075
4-(4-acetylphenoxy)-N-[(2S)-1-cyanopropan-2-yl]-N-methylbenzamide
CID 97082907
2-[(4-fluoro-3-methoxybenzoyl)-propan-2-ylamino]acetic acid
CID 81283432

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopropan-2-yl)-4-fluoro-3-methoxy-N-methylbenzamide?
The IUPAC name of N-(1-cyanopropan-2-yl)-4-fluoro-3-methoxy-N-methylbenzamide (CID 81005646) is N-(1-cyanopropan-2-yl)-4-fluoro-3-methoxy-N-methylbenzamide.
What is the SMILES notation for N-(1-cyanopropan-2-yl)-4-fluoro-3-methoxy-N-methylbenzamide?
The canonical SMILES for N-(1-cyanopropan-2-yl)-4-fluoro-3-methoxy-N-methylbenzamide is COc1cc(C(=O)N(C)C(C)CC#N)ccc1F.
What is the InChIKey of N-(1-cyanopropan-2-yl)-4-fluoro-3-methoxy-N-methylbenzamide?
The InChIKey is NHRLGJSNRSJFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2/c1-9(6-7-15)16(2)13(17)10-4-5-11(14)12(8-10)18-3/h4-5,8-9H,6H2,1-3H3.
What are the key properties of N-(1-cyanopropan-2-yl)-4-fluoro-3-methoxy-N-methylbenzamide?
N-(1-cyanopropan-2-yl)-4-fluoro-3-methoxy-N-methylbenzamide has a molecular weight of 250.27 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanopropan-2-yl)-4-fluoro-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 81005646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).