4-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]-3-fluorobenzamide

C14H11F3N2OS — CID 61358680

IUPAC4-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]-3-fluorobenzamide
SMILESNC(=O)c1ccc(CSc2c(F)cc(N)cc2F)c(F)c1
InChIInChI=1S/C14H11F3N2OS/c15-10-3-7(14(19)20)1-2-8(10)6-21-13-11(16)4-9(18)5-12(13)17/h1-5H,6,18H2,(H2,19,20)
InChIKeyUWIGVAWXGCUSDU-UHFFFAOYSA-N
MW312.32 g/mol
LogP3.08
Rot. Bonds4

About 4-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]-3-fluorobenzamide

4-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]-3-fluorobenzamide (PubChem CID 61358680) has the molecular formula C14H11F3N2OS and a molecular weight of 312.32 g/mol. Its IUPAC name is 4-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]-3-fluorobenzamide.

Molecular Properties

Compound Name4-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]-3-fluorobenzamide
PubChem CID61358680
Molecular FormulaC14H11F3N2OS
Molecular Weight312.32 g/mol
Exact Mass312.05
IUPAC Name4-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]-3-fluorobenzamide
SMILESNC(=O)c1ccc(CSc2c(F)cc(N)cc2F)c(F)c1
InChIInChI=1S/C14H11F3N2OS/c15-10-3-7(14(19)20)1-2-8(10)6-21-13-11(16)4-9(18)5-12(13)17/h1-5H,6,18H2,(H2,19,20)
InChIKeyUWIGVAWXGCUSDU-UHFFFAOYSA-N
XLogP3.08
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-fluorobenzamide
CID 79142380
4-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzamide
CID 63095408
3-fluoro-4-(2-hydroxyethyl)benzamide
CID 175907153
4-[(3-amino-5-fluorophenyl)sulfanylmethyl]-3-methylbenzamide
CID 114483888
3-[(4-amino-2-chlorophenyl)sulfanylmethyl]-4-fluorobenzamide
CID 43305542
4-[(5-amino-2-bromophenoxy)methyl]-3-fluorobenzamide
CID 103009131
3-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-4-fluorobenzamide
CID 79836686
3-fluoro-4-[(2-hydroxyphenoxy)methyl]benzamide
CID 43326327
4-[(tert-butylamino)methyl]-3-fluorobenzamide
CID 28586612
3-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzoic acid
CID 107452029
3-fluoro-4-[(4-oxo-1-pyridinyl)methyl]benzamide
CID 116622136
3-fluoro-4-[(4-hydroxyphenyl)sulfanylmethyl]benzoic acid
CID 71089344

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]-3-fluorobenzamide?
The IUPAC name of 4-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]-3-fluorobenzamide (CID 61358680) is 4-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]-3-fluorobenzamide.
What is the SMILES notation for 4-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]-3-fluorobenzamide?
The canonical SMILES for 4-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]-3-fluorobenzamide is NC(=O)c1ccc(CSc2c(F)cc(N)cc2F)c(F)c1.
What is the InChIKey of 4-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]-3-fluorobenzamide?
The InChIKey is UWIGVAWXGCUSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2OS/c15-10-3-7(14(19)20)1-2-8(10)6-21-13-11(16)4-9(18)5-12(13)17/h1-5H,6,18H2,(H2,19,20).
What are the key properties of 4-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]-3-fluorobenzamide?
4-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]-3-fluorobenzamide has a molecular weight of 312.32 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]-3-fluorobenzamide is sourced from PubChem (CID 61358680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).