N-[4-butan-2-ylsulfanyl-2-(trifluoromethyl)phenyl]-2,5-difluorobenzamide

C18H16F5NOS — CID 71685412

IUPACN-[4-butan-2-ylsulfanyl-2-(trifluoromethyl)phenyl]-2,5-difluorobenzamide
SMILESCCC(C)Sc1ccc(NC(=O)c2cc(F)ccc2F)c(C(F)(F)F)c1
InChIInChI=1S/C18H16F5NOS/c1-3-10(2)26-12-5-7-16(14(9-12)18(21,22)23)24-17(25)13-8-11(19)4-6-15(13)20/h4-10H,3H2,1-2H3,(H,24,25)
InChIKeyPVPYXQVTLGLMKA-UHFFFAOYSA-N
MW389.39 g/mol
LogP6.13
Rot. Bonds5

About N-[4-butan-2-ylsulfanyl-2-(trifluoromethyl)phenyl]-2,5-difluorobenzamide

N-[4-butan-2-ylsulfanyl-2-(trifluoromethyl)phenyl]-2,5-difluorobenzamide (PubChem CID 71685412) has the molecular formula C18H16F5NOS and a molecular weight of 389.39 g/mol. Its IUPAC name is N-[4-butan-2-ylsulfanyl-2-(trifluoromethyl)phenyl]-2,5-difluorobenzamide.

Molecular Properties

Compound NameN-[4-butan-2-ylsulfanyl-2-(trifluoromethyl)phenyl]-2,5-difluorobenzamide
PubChem CID71685412
Molecular FormulaC18H16F5NOS
Molecular Weight389.39 g/mol
Exact Mass389.09
IUPAC NameN-[4-butan-2-ylsulfanyl-2-(trifluoromethyl)phenyl]-2,5-difluorobenzamide
SMILESCCC(C)Sc1ccc(NC(=O)c2cc(F)ccc2F)c(C(F)(F)F)c1
InChIInChI=1S/C18H16F5NOS/c1-3-10(2)26-12-5-7-16(14(9-12)18(21,22)23)24-17(25)13-8-11(19)4-6-15(13)20/h4-10H,3H2,1-2H3,(H,24,25)
InChIKeyPVPYXQVTLGLMKA-UHFFFAOYSA-N
XLogP6.13
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.39
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-[(2S)-butan-2-yl]sulfanyl-2-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazole-5-carboxamide
CID 95787464
N-[4-butan-2-ylsulfanyl-2-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-6-carboxamide
CID 56508541
(E)-N-[4-[(2R)-butan-2-yl]sulfanyl-2-(trifluoromethyl)phenyl]-3-(1,3-thiazol-4-yl)prop-2-enamide
CID 52816614
2,5-difluoro-N-[4-[3-(3-methylphenyl)-2-oxopropyl]-2-(trifluoromethyl)phenyl]benzamide
CID 161306971
2,5-difluoro-N-(4-methylsulfanylphenyl)benzamide
CID 42370376
2,5-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]benzamide
CID 28560319
2,5-difluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 24573056
N-(2,5-difluorophenyl)-2-(trifluoromethyl)benzamide
CID 7958863
N-(2,4-difluorophenyl)-2-(trifluoromethyl)benzamide
CID 2524391
2-fluoro-N-[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]benzamide
CID 90396008
2,5-difluoro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide
CID 43041819
2-[[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785218

Frequently Asked Questions

What is the IUPAC name of N-[4-butan-2-ylsulfanyl-2-(trifluoromethyl)phenyl]-2,5-difluorobenzamide?
The IUPAC name of N-[4-butan-2-ylsulfanyl-2-(trifluoromethyl)phenyl]-2,5-difluorobenzamide (CID 71685412) is N-[4-butan-2-ylsulfanyl-2-(trifluoromethyl)phenyl]-2,5-difluorobenzamide.
What is the SMILES notation for N-[4-butan-2-ylsulfanyl-2-(trifluoromethyl)phenyl]-2,5-difluorobenzamide?
The canonical SMILES for N-[4-butan-2-ylsulfanyl-2-(trifluoromethyl)phenyl]-2,5-difluorobenzamide is CCC(C)Sc1ccc(NC(=O)c2cc(F)ccc2F)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-butan-2-ylsulfanyl-2-(trifluoromethyl)phenyl]-2,5-difluorobenzamide?
The InChIKey is PVPYXQVTLGLMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F5NOS/c1-3-10(2)26-12-5-7-16(14(9-12)18(21,22)23)24-17(25)13-8-11(19)4-6-15(13)20/h4-10H,3H2,1-2H3,(H,24,25).
What are the key properties of N-[4-butan-2-ylsulfanyl-2-(trifluoromethyl)phenyl]-2,5-difluorobenzamide?
N-[4-butan-2-ylsulfanyl-2-(trifluoromethyl)phenyl]-2,5-difluorobenzamide has a molecular weight of 389.39 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-butan-2-ylsulfanyl-2-(trifluoromethyl)phenyl]-2,5-difluorobenzamide is sourced from PubChem (CID 71685412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).