2-fluoro-4-[(1-isocyanocyclopentyl)amino]-N-methylbenzamide

C14H16FN3O — CID 123687017

IUPAC2-fluoro-4-[(1-isocyanocyclopentyl)amino]-N-methylbenzamide
SMILES[C-]#[N+]C1(Nc2ccc(C(=O)NC)c(F)c2)CCCC1
InChIInChI=1S/C14H16FN3O/c1-16-13(19)11-6-5-10(9-12(11)15)18-14(17-2)7-3-4-8-14/h5-6,9,18H,3-4,7-8H2,1H3,(H,16,19)
InChIKeyIYYGZFWWZKWPIK-UHFFFAOYSA-N
MW261.30 g/mol
LogP2.79
Rot. Bonds3

About 2-fluoro-4-[(1-isocyanocyclopentyl)amino]-N-methylbenzamide

2-fluoro-4-[(1-isocyanocyclopentyl)amino]-N-methylbenzamide (PubChem CID 123687017) has the molecular formula C14H16FN3O and a molecular weight of 261.30 g/mol. Its IUPAC name is 2-fluoro-4-[(1-isocyanocyclopentyl)amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-fluoro-4-[(1-isocyanocyclopentyl)amino]-N-methylbenzamide
PubChem CID123687017
Molecular FormulaC14H16FN3O
Molecular Weight261.30 g/mol
Exact Mass261.13
IUPAC Name2-fluoro-4-[(1-isocyanocyclopentyl)amino]-N-methylbenzamide
SMILES[C-]#[N+]C1(Nc2ccc(C(=O)NC)c(F)c2)CCCC1
InChIInChI=1S/C14H16FN3O/c1-16-13(19)11-6-5-10(9-12(11)15)18-14(17-2)7-3-4-8-14/h5-6,9,18H,3-4,7-8H2,1H3,(H,16,19)
InChIKeyIYYGZFWWZKWPIK-UHFFFAOYSA-N
XLogP2.79
TPSA45.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(1-cyanocyclohexyl)amino]-2-fluoro-N-methylbenzamide
CID 118398490
2-fluoro-N-methyl-4-[[1-(oxomethyl)cyclobutyl]amino]benzamide;yttrium
CID 153370073
2-fluoro-N-methyl-4-[(1-propanoylcyclobutyl)amino]benzamide
CID 170173664
methyl (3R)-3-[3-fluoro-4-(methylcarbamoyl)anilino]oxolane-3-carboxylate
CID 118213844
1,2-diisocyano-4-isothiocyanatobenzene;4-[7-(3,4-diisocyanophenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide;2-fluoro-4-[(1-isocyanocyclobutyl)amino]-N-methylbenzamide
CID 157117724
2-fluoro-N-methyl-4-[(2-methyl-1-oxopropan-2-yl)amino]benzamide
CID 88957064
[3-fluoro-4-(methylcarbamoyl)anilino] (3R)-oxolane-3-carboxylate
CID 175138014
acetic acid;4-amino-2-fluoro-N-methylbenzamide;2-fluoro-4-(2-isocyanopropan-2-ylamino)-N-methylbenzamide;propan-2-one;trimethylsilylformonitrile
CID 158405960
3-[3-fluoro-4-(methylcarbamoyl)anilino]-2,5-dihydrofuran-2-carboxylic acid
CID 90374679
4-[(1-acetylcyclopropyl)-[(4-isocyano-3-methylphenyl)carbamothioyl]amino]-2-fluoro-N-methylbenzamide
CID 146770932
1-(3-fluoro-4-methylanilino)cyclopentane-1-carboxylic acid
CID 114990350
N-(1-but-1-en-2-ylcyclobutyl)-3-fluoro-4-[1-(methylamino)ethenyl]aniline
CID 170173670

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(1-isocyanocyclopentyl)amino]-N-methylbenzamide?
The IUPAC name of 2-fluoro-4-[(1-isocyanocyclopentyl)amino]-N-methylbenzamide (CID 123687017) is 2-fluoro-4-[(1-isocyanocyclopentyl)amino]-N-methylbenzamide.
What is the SMILES notation for 2-fluoro-4-[(1-isocyanocyclopentyl)amino]-N-methylbenzamide?
The canonical SMILES for 2-fluoro-4-[(1-isocyanocyclopentyl)amino]-N-methylbenzamide is [C-]#[N+]C1(Nc2ccc(C(=O)NC)c(F)c2)CCCC1.
What is the InChIKey of 2-fluoro-4-[(1-isocyanocyclopentyl)amino]-N-methylbenzamide?
The InChIKey is IYYGZFWWZKWPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O/c1-16-13(19)11-6-5-10(9-12(11)15)18-14(17-2)7-3-4-8-14/h5-6,9,18H,3-4,7-8H2,1H3,(H,16,19).
What are the key properties of 2-fluoro-4-[(1-isocyanocyclopentyl)amino]-N-methylbenzamide?
2-fluoro-4-[(1-isocyanocyclopentyl)amino]-N-methylbenzamide has a molecular weight of 261.30 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(1-isocyanocyclopentyl)amino]-N-methylbenzamide is sourced from PubChem (CID 123687017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).