N-[[1-(chloromethyl)cyclopropyl]methyl]-4-fluoro-3-methylbenzamide

C13H15ClFNO — CID 115455995

IUPACN-[[1-(chloromethyl)cyclopropyl]methyl]-4-fluoro-3-methylbenzamide
SMILESCc1cc(C(=O)NCC2(CCl)CC2)ccc1F
InChIInChI=1S/C13H15ClFNO/c1-9-6-10(2-3-11(9)15)12(17)16-8-13(7-14)4-5-13/h2-3,6H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyHBOQSBRCTAWPGD-UHFFFAOYSA-N
MW255.72 g/mol
LogP2.88
Rot. Bonds4

About N-[[1-(chloromethyl)cyclopropyl]methyl]-4-fluoro-3-methylbenzamide

N-[[1-(chloromethyl)cyclopropyl]methyl]-4-fluoro-3-methylbenzamide (PubChem CID 115455995) has the molecular formula C13H15ClFNO and a molecular weight of 255.72 g/mol. Its IUPAC name is N-[[1-(chloromethyl)cyclopropyl]methyl]-4-fluoro-3-methylbenzamide.

Molecular Properties

Compound NameN-[[1-(chloromethyl)cyclopropyl]methyl]-4-fluoro-3-methylbenzamide
PubChem CID115455995
Molecular FormulaC13H15ClFNO
Molecular Weight255.72 g/mol
Exact Mass255.08
IUPAC NameN-[[1-(chloromethyl)cyclopropyl]methyl]-4-fluoro-3-methylbenzamide
SMILESCc1cc(C(=O)NCC2(CCl)CC2)ccc1F
InChIInChI=1S/C13H15ClFNO/c1-9-6-10(2-3-11(9)15)12(17)16-8-13(7-14)4-5-13/h2-3,6H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyHBOQSBRCTAWPGD-UHFFFAOYSA-N
XLogP2.88
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.72
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(chloromethyl)cyclopentyl]methyl]-4-fluoro-3-methylbenzamide
CID 113294723
4-fluoro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-methylbenzamide
CID 115701270
4-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-fluorobenzamide
CID 115455941
4-bromo-N-[[1-(chloromethyl)cyclopentyl]methyl]-3-methylbenzamide
CID 113397023
4-fluoro-N-[(4-hydroxythian-4-yl)methyl]-3-methylbenzamide
CID 111484729
4-fluoro-N-[(3-hydroxythiolan-3-yl)methyl]-3-methylbenzamide
CID 111596850
4-[[(4-fluoro-3-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438418
4-fluoro-3-methyl-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80528467
3,4-dichloro-N-[[1-(chloromethyl)cyclopentyl]methyl]benzamide
CID 115363928
N-(4-chlorobutyl)-4-fluoro-3-methylbenzamide
CID 106845201
N-[[1-(chloromethyl)cyclopentyl]methyl]-5-fluoro-2-methylbenzamide
CID 113294793
5-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-2-methylbenzamide
CID 115455960

Frequently Asked Questions

What is the IUPAC name of N-[[1-(chloromethyl)cyclopropyl]methyl]-4-fluoro-3-methylbenzamide?
The IUPAC name of N-[[1-(chloromethyl)cyclopropyl]methyl]-4-fluoro-3-methylbenzamide (CID 115455995) is N-[[1-(chloromethyl)cyclopropyl]methyl]-4-fluoro-3-methylbenzamide.
What is the SMILES notation for N-[[1-(chloromethyl)cyclopropyl]methyl]-4-fluoro-3-methylbenzamide?
The canonical SMILES for N-[[1-(chloromethyl)cyclopropyl]methyl]-4-fluoro-3-methylbenzamide is Cc1cc(C(=O)NCC2(CCl)CC2)ccc1F.
What is the InChIKey of N-[[1-(chloromethyl)cyclopropyl]methyl]-4-fluoro-3-methylbenzamide?
The InChIKey is HBOQSBRCTAWPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO/c1-9-6-10(2-3-11(9)15)12(17)16-8-13(7-14)4-5-13/h2-3,6H,4-5,7-8H2,1H3,(H,16,17).
What are the key properties of N-[[1-(chloromethyl)cyclopropyl]methyl]-4-fluoro-3-methylbenzamide?
N-[[1-(chloromethyl)cyclopropyl]methyl]-4-fluoro-3-methylbenzamide has a molecular weight of 255.72 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(chloromethyl)cyclopropyl]methyl]-4-fluoro-3-methylbenzamide is sourced from PubChem (CID 115455995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).