N-[(2,5-difluorophenyl)methyl]-4-fluoro-3-sulfanylbenzamide

C14H10F3NOS — CID 107030045

IUPACN-[(2,5-difluorophenyl)methyl]-4-fluoro-3-sulfanylbenzamide
SMILESO=C(NCc1cc(F)ccc1F)c1ccc(F)c(S)c1
InChIInChI=1S/C14H10F3NOS/c15-10-2-4-11(16)9(5-10)7-18-14(19)8-1-3-12(17)13(20)6-8/h1-6,20H,7H2,(H,18,19)
InChIKeyBVIAYABZLZXBBG-UHFFFAOYSA-N
MW297.30 g/mol
LogP3.32
Rot. Bonds3

About N-[(2,5-difluorophenyl)methyl]-4-fluoro-3-sulfanylbenzamide

N-[(2,5-difluorophenyl)methyl]-4-fluoro-3-sulfanylbenzamide (PubChem CID 107030045) has the molecular formula C14H10F3NOS and a molecular weight of 297.30 g/mol. Its IUPAC name is N-[(2,5-difluorophenyl)methyl]-4-fluoro-3-sulfanylbenzamide.

Molecular Properties

Compound NameN-[(2,5-difluorophenyl)methyl]-4-fluoro-3-sulfanylbenzamide
PubChem CID107030045
Molecular FormulaC14H10F3NOS
Molecular Weight297.30 g/mol
Exact Mass297.04
IUPAC NameN-[(2,5-difluorophenyl)methyl]-4-fluoro-3-sulfanylbenzamide
SMILESO=C(NCc1cc(F)ccc1F)c1ccc(F)c(S)c1
InChIInChI=1S/C14H10F3NOS/c15-10-2-4-11(16)9(5-10)7-18-14(19)8-1-3-12(17)13(20)6-8/h1-6,20H,7H2,(H,18,19)
InChIKeyBVIAYABZLZXBBG-UHFFFAOYSA-N
XLogP3.32
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[(2,5-difluorophenyl)methyl]-4-hydrazinylbenzamide
CID 63791568
4-(chloromethyl)-N-[(2,5-difluorophenyl)methyl]benzamide
CID 63795512
4-(bromomethyl)-N-[(2,5-difluorophenyl)methyl]benzamide
CID 102851692
N-[(2,5-difluorophenyl)methyl]-4-(methylamino)benzamide
CID 63790510
3-chloro-N-[(2,5-difluorophenyl)methyl]-4-iodobenzamide
CID 103222099
N-[(2,5-difluorophenyl)methyl]-2-fluoro-5-sulfanylbenzamide
CID 107030046
6-bromo-N-[(2,5-difluorophenyl)methyl]pyridine-3-carboxamide
CID 66464932
3-bromo-N-[(2,5-difluorophenyl)methyl]-4-methoxybenzamide
CID 63372843
3-(aminomethyl)-N-[(2,5-difluorophenyl)methyl]benzamide
CID 63793552
N-[(5-bromo-2-fluorophenyl)methyl]-4-fluorobenzamide
CID 46460791
N-[(2,5-difluorophenyl)methyl]-3,5-dimethoxybenzamide
CID 110780940
N-[(3-chloro-4-fluorophenyl)methyl]-4-fluoro-3-sulfanylbenzamide
CID 107028470

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-difluorophenyl)methyl]-4-fluoro-3-sulfanylbenzamide?
The IUPAC name of N-[(2,5-difluorophenyl)methyl]-4-fluoro-3-sulfanylbenzamide (CID 107030045) is N-[(2,5-difluorophenyl)methyl]-4-fluoro-3-sulfanylbenzamide.
What is the SMILES notation for N-[(2,5-difluorophenyl)methyl]-4-fluoro-3-sulfanylbenzamide?
The canonical SMILES for N-[(2,5-difluorophenyl)methyl]-4-fluoro-3-sulfanylbenzamide is O=C(NCc1cc(F)ccc1F)c1ccc(F)c(S)c1.
What is the InChIKey of N-[(2,5-difluorophenyl)methyl]-4-fluoro-3-sulfanylbenzamide?
The InChIKey is BVIAYABZLZXBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NOS/c15-10-2-4-11(16)9(5-10)7-18-14(19)8-1-3-12(17)13(20)6-8/h1-6,20H,7H2,(H,18,19).
What are the key properties of N-[(2,5-difluorophenyl)methyl]-4-fluoro-3-sulfanylbenzamide?
N-[(2,5-difluorophenyl)methyl]-4-fluoro-3-sulfanylbenzamide has a molecular weight of 297.30 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-difluorophenyl)methyl]-4-fluoro-3-sulfanylbenzamide is sourced from PubChem (CID 107030045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).