N-[4-(chloromethyl)oxan-4-yl]-2-fluoro-5-methylbenzamide

C14H17ClFNO2 — CID 114170560

IUPACN-[4-(chloromethyl)oxan-4-yl]-2-fluoro-5-methylbenzamide
SMILESCc1ccc(F)c(C(=O)NC2(CCl)CCOCC2)c1
InChIInChI=1S/C14H17ClFNO2/c1-10-2-3-12(16)11(8-10)13(18)17-14(9-15)4-6-19-7-5-14/h2-3,8H,4-7,9H2,1H3,(H,17,18)
InChIKeyMGZOORNJBOPHOK-UHFFFAOYSA-N
MW285.75 g/mol
LogP2.65
Rot. Bonds3

About N-[4-(chloromethyl)oxan-4-yl]-2-fluoro-5-methylbenzamide

N-[4-(chloromethyl)oxan-4-yl]-2-fluoro-5-methylbenzamide (PubChem CID 114170560) has the molecular formula C14H17ClFNO2 and a molecular weight of 285.75 g/mol. Its IUPAC name is N-[4-(chloromethyl)oxan-4-yl]-2-fluoro-5-methylbenzamide.

Molecular Properties

Compound NameN-[4-(chloromethyl)oxan-4-yl]-2-fluoro-5-methylbenzamide
PubChem CID114170560
Molecular FormulaC14H17ClFNO2
Molecular Weight285.75 g/mol
Exact Mass285.09
IUPAC NameN-[4-(chloromethyl)oxan-4-yl]-2-fluoro-5-methylbenzamide
SMILESCc1ccc(F)c(C(=O)NC2(CCl)CCOCC2)c1
InChIInChI=1S/C14H17ClFNO2/c1-10-2-3-12(16)11(8-10)13(18)17-14(9-15)4-6-19-7-5-14/h2-3,8H,4-7,9H2,1H3,(H,17,18)
InChIKeyMGZOORNJBOPHOK-UHFFFAOYSA-N
XLogP2.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(chloromethyl)cyclopentyl]-2-fluoro-5-methylbenzamide
CID 113272385
2-fluoro-N-[1-(hydroxymethyl)cyclopentyl]-5-methylbenzamide
CID 62519508
N-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2-hydroxybenzamide
CID 114170563
N-[4-(chloromethyl)oxan-4-yl]-2,5-dimethylfuran-3-carboxamide
CID 106300278
N-[4-(chloromethyl)oxan-4-yl]-2,3-dimethylbenzamide
CID 114170466
N-[4-(chloromethyl)oxan-4-yl]-2,4-dihydroxybenzamide
CID 106300280
2-amino-N-[4-(hydroxymethyl)oxan-4-yl]-5-methylbenzamide
CID 106296683
5-bromo-2-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 103954078
2-bromo-N-[1-(chloromethyl)cyclopentyl]-5-methylbenzamide
CID 114300743
N-[4-(chloromethyl)oxan-4-yl]-3-fluorobenzamide
CID 106300657
N-[1-(aminomethyl)-4-methylcyclohexyl]-2-fluoro-5-methylbenzamide
CID 63766481
N-[1-(chloromethyl)-3-methylcyclohexyl]-2-fluoro-4-methylbenzamide
CID 114304122

Frequently Asked Questions

What is the IUPAC name of N-[4-(chloromethyl)oxan-4-yl]-2-fluoro-5-methylbenzamide?
The IUPAC name of N-[4-(chloromethyl)oxan-4-yl]-2-fluoro-5-methylbenzamide (CID 114170560) is N-[4-(chloromethyl)oxan-4-yl]-2-fluoro-5-methylbenzamide.
What is the SMILES notation for N-[4-(chloromethyl)oxan-4-yl]-2-fluoro-5-methylbenzamide?
The canonical SMILES for N-[4-(chloromethyl)oxan-4-yl]-2-fluoro-5-methylbenzamide is Cc1ccc(F)c(C(=O)NC2(CCl)CCOCC2)c1.
What is the InChIKey of N-[4-(chloromethyl)oxan-4-yl]-2-fluoro-5-methylbenzamide?
The InChIKey is MGZOORNJBOPHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO2/c1-10-2-3-12(16)11(8-10)13(18)17-14(9-15)4-6-19-7-5-14/h2-3,8H,4-7,9H2,1H3,(H,17,18).
What are the key properties of N-[4-(chloromethyl)oxan-4-yl]-2-fluoro-5-methylbenzamide?
N-[4-(chloromethyl)oxan-4-yl]-2-fluoro-5-methylbenzamide has a molecular weight of 285.75 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(chloromethyl)oxan-4-yl]-2-fluoro-5-methylbenzamide is sourced from PubChem (CID 114170560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).