N-(1-chloropropan-2-yl)-4-fluoro-N,3-dimethylbenzamide

C12H15ClFNO — CID 104555665

IUPACN-(1-chloropropan-2-yl)-4-fluoro-N,3-dimethylbenzamide
SMILESCc1cc(C(=O)N(C)C(C)CCl)ccc1F
InChIInChI=1S/C12H15ClFNO/c1-8-6-10(4-5-11(8)14)12(16)15(3)9(2)7-13/h4-6,9H,7H2,1-3H3
InChIKeyPPYRLFBOEHRQGX-UHFFFAOYSA-N
MW243.71 g/mol
LogP2.83
Rot. Bonds3

About N-(1-chloropropan-2-yl)-4-fluoro-N,3-dimethylbenzamide

N-(1-chloropropan-2-yl)-4-fluoro-N,3-dimethylbenzamide (PubChem CID 104555665) has the molecular formula C12H15ClFNO and a molecular weight of 243.71 g/mol. Its IUPAC name is N-(1-chloropropan-2-yl)-4-fluoro-N,3-dimethylbenzamide.

Molecular Properties

Compound NameN-(1-chloropropan-2-yl)-4-fluoro-N,3-dimethylbenzamide
PubChem CID104555665
Molecular FormulaC12H15ClFNO
Molecular Weight243.71 g/mol
Exact Mass243.08
IUPAC NameN-(1-chloropropan-2-yl)-4-fluoro-N,3-dimethylbenzamide
SMILESCc1cc(C(=O)N(C)C(C)CCl)ccc1F
InChIInChI=1S/C12H15ClFNO/c1-8-6-10(4-5-11(8)14)12(16)15(3)9(2)7-13/h4-6,9H,7H2,1-3H3
InChIKeyPPYRLFBOEHRQGX-UHFFFAOYSA-N
XLogP2.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.71
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N,3-dimethyl-N-pentan-3-ylbenzamide
CID 63212442
3-bromo-N-(1-chloropropan-2-yl)-N,4-dimethylbenzamide
CID 104555602
N-(1-chloropropan-2-yl)-4-hydroxy-N-methylbenzamide
CID 104555656
4-fluoro-N,3-dimethyl-N-(3-methyl-1-pyrrolidin-1-ylpentan-2-yl)benzamide
CID 77352384
4-fluoro-3-methyl-N,N-dipropylbenzamide
CID 63212171
N-[1-(azetidin-1-yl)-3-methylbutan-2-yl]-4-fluoro-N,3-dimethylbenzamide
CID 67773483
3-bromo-N-(1-bromopropan-2-yl)-4-fluoro-N-methylbenzamide
CID 107956806
N-(1-aminopropan-2-yl)-N,3,4-trimethylbenzamide;hydrochloride
CID 119584915
N-(1-chloropropan-2-yl)-4-ethoxy-N-methylbenzamide
CID 104555583
N-(3-aminopropyl)-4-fluoro-N,3-dimethylbenzamide
CID 63209165
4-fluoro-N,3-dimethyl-N-[(3R)-4-methyl-1-pyrrolidin-1-ylpentan-3-yl]benzamide
CID 67773776
N-[2-(ethylamino)-2-oxoethyl]-4-fluoro-N,3-dimethylbenzamide
CID 55218765

Frequently Asked Questions

What is the IUPAC name of N-(1-chloropropan-2-yl)-4-fluoro-N,3-dimethylbenzamide?
The IUPAC name of N-(1-chloropropan-2-yl)-4-fluoro-N,3-dimethylbenzamide (CID 104555665) is N-(1-chloropropan-2-yl)-4-fluoro-N,3-dimethylbenzamide.
What is the SMILES notation for N-(1-chloropropan-2-yl)-4-fluoro-N,3-dimethylbenzamide?
The canonical SMILES for N-(1-chloropropan-2-yl)-4-fluoro-N,3-dimethylbenzamide is Cc1cc(C(=O)N(C)C(C)CCl)ccc1F.
What is the InChIKey of N-(1-chloropropan-2-yl)-4-fluoro-N,3-dimethylbenzamide?
The InChIKey is PPYRLFBOEHRQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO/c1-8-6-10(4-5-11(8)14)12(16)15(3)9(2)7-13/h4-6,9H,7H2,1-3H3.
What are the key properties of N-(1-chloropropan-2-yl)-4-fluoro-N,3-dimethylbenzamide?
N-(1-chloropropan-2-yl)-4-fluoro-N,3-dimethylbenzamide has a molecular weight of 243.71 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloropropan-2-yl)-4-fluoro-N,3-dimethylbenzamide is sourced from PubChem (CID 104555665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).