4-fluoro-3-methyl-N-[(2-methylthiolan-2-yl)methyl]benzamide

C14H18FNOS — CID 80528467

IUPAC4-fluoro-3-methyl-N-[(2-methylthiolan-2-yl)methyl]benzamide
SMILESCc1cc(C(=O)NCC2(C)CCCS2)ccc1F
InChIInChI=1S/C14H18FNOS/c1-10-8-11(4-5-12(10)15)13(17)16-9-14(2)6-3-7-18-14/h4-5,8H,3,6-7,9H2,1-2H3,(H,16,17)
InChIKeyKKCQJGRYLPWWNH-UHFFFAOYSA-N
MW267.37 g/mol
LogP3.15
Rot. Bonds3

About 4-fluoro-3-methyl-N-[(2-methylthiolan-2-yl)methyl]benzamide

4-fluoro-3-methyl-N-[(2-methylthiolan-2-yl)methyl]benzamide (PubChem CID 80528467) has the molecular formula C14H18FNOS and a molecular weight of 267.37 g/mol. Its IUPAC name is 4-fluoro-3-methyl-N-[(2-methylthiolan-2-yl)methyl]benzamide.

Molecular Properties

Compound Name4-fluoro-3-methyl-N-[(2-methylthiolan-2-yl)methyl]benzamide
PubChem CID80528467
Molecular FormulaC14H18FNOS
Molecular Weight267.37 g/mol
Exact Mass267.11
IUPAC Name4-fluoro-3-methyl-N-[(2-methylthiolan-2-yl)methyl]benzamide
SMILESCc1cc(C(=O)NCC2(C)CCCS2)ccc1F
InChIInChI=1S/C14H18FNOS/c1-10-8-11(4-5-12(10)15)13(17)16-9-14(2)6-3-7-18-14/h4-5,8H,3,6-7,9H2,1-2H3,(H,16,17)
InChIKeyKKCQJGRYLPWWNH-UHFFFAOYSA-N
XLogP3.15
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-3-bromo-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80737207
3-[[(2R)-2-methylthiolan-2-yl]methylcarbamoyl]benzoic acid
CID 124592899
4-fluoro-N-[(4-hydroxythian-4-yl)methyl]-3-methylbenzamide
CID 111484729
3,5-dihydroxy-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 113347322
4-fluoro-N-[(3-hydroxythiolan-3-yl)methyl]-3-methylbenzamide
CID 111596850
4-(aminomethyl)-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80736770
N-[[1-(chloromethyl)cyclopentyl]methyl]-4-fluoro-3-methylbenzamide
CID 113294723
4-fluoro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-methylbenzamide
CID 115701270
2-fluoro-4-hydroxy-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 113355644
N-[[1-(chloromethyl)cyclopropyl]methyl]-4-fluoro-3-methylbenzamide
CID 115455995
4-chloro-2-hydroxy-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80544557
6-bromo-N-[(2-methylthiolan-2-yl)methyl]pyridine-3-carboxamide
CID 80528541

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-N-[(2-methylthiolan-2-yl)methyl]benzamide?
The IUPAC name of 4-fluoro-3-methyl-N-[(2-methylthiolan-2-yl)methyl]benzamide (CID 80528467) is 4-fluoro-3-methyl-N-[(2-methylthiolan-2-yl)methyl]benzamide.
What is the SMILES notation for 4-fluoro-3-methyl-N-[(2-methylthiolan-2-yl)methyl]benzamide?
The canonical SMILES for 4-fluoro-3-methyl-N-[(2-methylthiolan-2-yl)methyl]benzamide is Cc1cc(C(=O)NCC2(C)CCCS2)ccc1F.
What is the InChIKey of 4-fluoro-3-methyl-N-[(2-methylthiolan-2-yl)methyl]benzamide?
The InChIKey is KKCQJGRYLPWWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNOS/c1-10-8-11(4-5-12(10)15)13(17)16-9-14(2)6-3-7-18-14/h4-5,8H,3,6-7,9H2,1-2H3,(H,16,17).
What are the key properties of 4-fluoro-3-methyl-N-[(2-methylthiolan-2-yl)methyl]benzamide?
4-fluoro-3-methyl-N-[(2-methylthiolan-2-yl)methyl]benzamide has a molecular weight of 267.37 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-N-[(2-methylthiolan-2-yl)methyl]benzamide is sourced from PubChem (CID 80528467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).