N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-(trifluoromethylsulfanyl)benzamide

C13H14F3NO2S — CID 80712294

IUPACN-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-(trifluoromethylsulfanyl)benzamide
SMILESO=C(NCC1(CO)CC1)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO2S/c14-13(15,16)20-10-3-1-9(2-4-10)11(19)17-7-12(8-18)5-6-12/h1-4,18H,5-8H2,(H,17,19)
InChIKeyXBRBYPHVWGOMKJ-UHFFFAOYSA-N
MW305.32 g/mol
LogP2.80
Rot. Bonds5

About N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-(trifluoromethylsulfanyl)benzamide

N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-(trifluoromethylsulfanyl)benzamide (PubChem CID 80712294) has the molecular formula C13H14F3NO2S and a molecular weight of 305.32 g/mol. Its IUPAC name is N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-(trifluoromethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-(trifluoromethylsulfanyl)benzamide
PubChem CID80712294
Molecular FormulaC13H14F3NO2S
Molecular Weight305.32 g/mol
Exact Mass305.07
IUPAC NameN-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-(trifluoromethylsulfanyl)benzamide
SMILESO=C(NCC1(CO)CC1)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO2S/c14-13(15,16)20-10-3-1-9(2-4-10)11(19)17-7-12(8-18)5-6-12/h1-4,18H,5-8H2,(H,17,19)
InChIKeyXBRBYPHVWGOMKJ-UHFFFAOYSA-N
XLogP2.80
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-(trifluoromethoxy)benzamide
CID 71796851
4-(hydroxymethyl)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzamide
CID 113313378
N-(cyclopropen-1-ylmethyl)-4-(trifluoromethylsulfanyl)benzamide
CID 158445206
4-(carbamoylamino)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzamide
CID 80708473
N-(2-acetamidoethyl)-4-(trifluoromethylsulfanyl)benzamide
CID 30598296
N-(2-phenylethyl)-4-(trifluoromethylsulfanyl)benzamide
CID 24654315
3-bromo-4-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzamide
CID 103842937
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-(methanesulfonamido)benzamide
CID 80717767
4-butyl-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzamide
CID 80717510
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2-(trifluoromethylsulfanyl)phenyl]urea
CID 111573146
N-[2-(ethylamino)-2-oxoethyl]-4-(trifluoromethylsulfanyl)benzamide
CID 18145802
3-hydroxy-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-iodobenzamide
CID 113434894

Frequently Asked Questions

What is the IUPAC name of N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-(trifluoromethylsulfanyl)benzamide?
The IUPAC name of N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-(trifluoromethylsulfanyl)benzamide (CID 80712294) is N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-(trifluoromethylsulfanyl)benzamide.
What is the SMILES notation for N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-(trifluoromethylsulfanyl)benzamide?
The canonical SMILES for N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-(trifluoromethylsulfanyl)benzamide is O=C(NCC1(CO)CC1)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-(trifluoromethylsulfanyl)benzamide?
The InChIKey is XBRBYPHVWGOMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2S/c14-13(15,16)20-10-3-1-9(2-4-10)11(19)17-7-12(8-18)5-6-12/h1-4,18H,5-8H2,(H,17,19).
What are the key properties of N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-(trifluoromethylsulfanyl)benzamide?
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-(trifluoromethylsulfanyl)benzamide has a molecular weight of 305.32 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-(trifluoromethylsulfanyl)benzamide is sourced from PubChem (CID 80712294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).