3-fluoro-N-(iodomethyl)-4-(trifluoromethyl)benzamide

C9H6F4INO — CID 162579994

IUPAC3-fluoro-N-(iodomethyl)-4-(trifluoromethyl)benzamide
SMILESO=C(NCI)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C9H6F4INO/c10-7-3-5(8(16)15-4-14)1-2-6(7)9(11,12)13/h1-3H,4H2,(H,15,16)
InChIKeyHYWDXQBDHVZAAS-UHFFFAOYSA-N
MW347.05 g/mol
LogP2.97
Rot. Bonds2

About 3-fluoro-N-(iodomethyl)-4-(trifluoromethyl)benzamide

3-fluoro-N-(iodomethyl)-4-(trifluoromethyl)benzamide (PubChem CID 162579994) has the molecular formula C9H6F4INO and a molecular weight of 347.05 g/mol. Its IUPAC name is 3-fluoro-N-(iodomethyl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-fluoro-N-(iodomethyl)-4-(trifluoromethyl)benzamide
PubChem CID162579994
Molecular FormulaC9H6F4INO
Molecular Weight347.05 g/mol
Exact Mass346.94
IUPAC Name3-fluoro-N-(iodomethyl)-4-(trifluoromethyl)benzamide
SMILESO=C(NCI)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C9H6F4INO/c10-7-3-5(8(16)15-4-14)1-2-6(7)9(11,12)13/h1-3H,4H2,(H,15,16)
InChIKeyHYWDXQBDHVZAAS-UHFFFAOYSA-N
XLogP2.97
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.05
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-(3-aminopropyl)-3-fluoro-4-(trifluoromethyl)benzamide
CID 118973559
bis[3-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 140930579
3-fluoro-4-(trifluoromethyl)benzoyl chloride
CID 2734709
4-fluoro-N-(2-oxopropyl)-3-(trifluoromethyl)benzamide
CID 64996833
3-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-hydroxypropanoic acid
CID 66165014
4-bromo-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)benzamide
CID 81433410
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-fluoro-4-(trifluoromethyl)benzamide
CID 57436450
ethyl 3-fluoro-4-(trifluoromethyl)benzoate
CID 46311389
1-[3-fluoro-4-(trifluoromethyl)phenyl]-4,4-dimethylpentan-1-one
CID 114211394
N-[2-(carbamoylamino)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 78993906
N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-fluoro-4-(trifluoromethyl)benzamide
CID 139568921
1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(prop-2-enylamino)ethanone
CID 107291064

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(iodomethyl)-4-(trifluoromethyl)benzamide?
The IUPAC name of 3-fluoro-N-(iodomethyl)-4-(trifluoromethyl)benzamide (CID 162579994) is 3-fluoro-N-(iodomethyl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-fluoro-N-(iodomethyl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for 3-fluoro-N-(iodomethyl)-4-(trifluoromethyl)benzamide is O=C(NCI)c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of 3-fluoro-N-(iodomethyl)-4-(trifluoromethyl)benzamide?
The InChIKey is HYWDXQBDHVZAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F4INO/c10-7-3-5(8(16)15-4-14)1-2-6(7)9(11,12)13/h1-3H,4H2,(H,15,16).
What are the key properties of 3-fluoro-N-(iodomethyl)-4-(trifluoromethyl)benzamide?
3-fluoro-N-(iodomethyl)-4-(trifluoromethyl)benzamide has a molecular weight of 347.05 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(iodomethyl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 162579994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).