N-(2-chloro-2-cyclopropylethyl)-4-fluoro-3-methylbenzamide

C13H15ClFNO — CID 114305026

IUPACN-(2-chloro-2-cyclopropylethyl)-4-fluoro-3-methylbenzamide
SMILESCc1cc(C(=O)NCC(Cl)C2CC2)ccc1F
InChIInChI=1S/C13H15ClFNO/c1-8-6-10(4-5-12(8)15)13(17)16-7-11(14)9-2-3-9/h4-6,9,11H,2-3,7H2,1H3,(H,16,17)
InChIKeyMTJYKHSRIQKAAB-UHFFFAOYSA-N
MW255.72 g/mol
LogP2.88
Rot. Bonds4

About N-(2-chloro-2-cyclopropylethyl)-4-fluoro-3-methylbenzamide

N-(2-chloro-2-cyclopropylethyl)-4-fluoro-3-methylbenzamide (PubChem CID 114305026) has the molecular formula C13H15ClFNO and a molecular weight of 255.72 g/mol. Its IUPAC name is N-(2-chloro-2-cyclopropylethyl)-4-fluoro-3-methylbenzamide.

Molecular Properties

Compound NameN-(2-chloro-2-cyclopropylethyl)-4-fluoro-3-methylbenzamide
PubChem CID114305026
Molecular FormulaC13H15ClFNO
Molecular Weight255.72 g/mol
Exact Mass255.08
IUPAC NameN-(2-chloro-2-cyclopropylethyl)-4-fluoro-3-methylbenzamide
SMILESCc1cc(C(=O)NCC(Cl)C2CC2)ccc1F
InChIInChI=1S/C13H15ClFNO/c1-8-6-10(4-5-12(8)15)13(17)16-7-11(14)9-2-3-9/h4-6,9,11H,2-3,7H2,1H3,(H,16,17)
InChIKeyMTJYKHSRIQKAAB-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-(2-cyclopropyl-2-hydroxyethyl)-4-fluoro-3-methylbenzamide
CID 63298880
N-(2-amino-2-cyclopropylethyl)-4-fluoro-3-methylbenzamide
CID 63767461
N-(2-chloro-2-cyclopropylethyl)-2,6-difluoro-3-methylbenzamide
CID 82818366
N-(2-chloro-2-cyclopropylethyl)-4-iodobenzamide
CID 114304978
N-(2-chloro-2-phenylethyl)-4-fluoro-3-methylbenzamide
CID 114295622
N-(cyclopentylmethyl)-4-fluoro-3-methylbenzamide
CID 55163457
N-(2-chloro-2-cyclopropylethyl)-4-(dimethylamino)benzamide
CID 114305111
N-(2-bromo-2-cyclopropylethyl)-3-fluoro-4-methylbenzamide
CID 114315854
4-fluoro-N-(4-hydroxy-2-methylpentyl)-3-methylbenzamide
CID 111447266
N-[2-(cyclopropylamino)ethyl]-4-fluoro-3-methylbenzamide;hydrochloride
CID 91659401
N-(2-cyclopentylethyl)-4-fluoro-3-methylbenzamide
CID 63212188
4-fluoro-N-[(4-hydroxycyclohexyl)methyl]-3-methylbenzamide
CID 114146256

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-2-cyclopropylethyl)-4-fluoro-3-methylbenzamide?
The IUPAC name of N-(2-chloro-2-cyclopropylethyl)-4-fluoro-3-methylbenzamide (CID 114305026) is N-(2-chloro-2-cyclopropylethyl)-4-fluoro-3-methylbenzamide.
What is the SMILES notation for N-(2-chloro-2-cyclopropylethyl)-4-fluoro-3-methylbenzamide?
The canonical SMILES for N-(2-chloro-2-cyclopropylethyl)-4-fluoro-3-methylbenzamide is Cc1cc(C(=O)NCC(Cl)C2CC2)ccc1F.
What is the InChIKey of N-(2-chloro-2-cyclopropylethyl)-4-fluoro-3-methylbenzamide?
The InChIKey is MTJYKHSRIQKAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO/c1-8-6-10(4-5-12(8)15)13(17)16-7-11(14)9-2-3-9/h4-6,9,11H,2-3,7H2,1H3,(H,16,17).
What are the key properties of N-(2-chloro-2-cyclopropylethyl)-4-fluoro-3-methylbenzamide?
N-(2-chloro-2-cyclopropylethyl)-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-(2-chloro-2-cyclopropylethyl)-4-fluoro-3-methylbenzamide is sourced from PubChem (CID 114305026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).