N-[2-(chloromethyl)cyclohexyl]-6-fluoro-1-benzothiophene-2-carboxamide

C16H17ClFNOS — CID 106366646

IUPACN-[2-(chloromethyl)cyclohexyl]-6-fluoro-1-benzothiophene-2-carboxamide
SMILESO=C(NC1CCCCC1CCl)c1cc2ccc(F)cc2s1
InChIInChI=1S/C16H17ClFNOS/c17-9-11-3-1-2-4-13(11)19-16(20)15-7-10-5-6-12(18)8-14(10)21-15/h5-8,11,13H,1-4,9H2,(H,19,20)
InChIKeyORLKZVGSGPXETR-UHFFFAOYSA-N
MW325.84 g/mol
LogP4.57
Rot. Bonds3

About N-[2-(chloromethyl)cyclohexyl]-6-fluoro-1-benzothiophene-2-carboxamide

N-[2-(chloromethyl)cyclohexyl]-6-fluoro-1-benzothiophene-2-carboxamide (PubChem CID 106366646) has the molecular formula C16H17ClFNOS and a molecular weight of 325.84 g/mol. Its IUPAC name is N-[2-(chloromethyl)cyclohexyl]-6-fluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(chloromethyl)cyclohexyl]-6-fluoro-1-benzothiophene-2-carboxamide
PubChem CID106366646
Molecular FormulaC16H17ClFNOS
Molecular Weight325.84 g/mol
Exact Mass325.07
IUPAC NameN-[2-(chloromethyl)cyclohexyl]-6-fluoro-1-benzothiophene-2-carboxamide
SMILESO=C(NC1CCCCC1CCl)c1cc2ccc(F)cc2s1
InChIInChI=1S/C16H17ClFNOS/c17-9-11-3-1-2-4-13(11)19-16(20)15-7-10-5-6-12(18)8-14(10)21-15/h5-8,11,13H,1-4,9H2,(H,19,20)
InChIKeyORLKZVGSGPXETR-UHFFFAOYSA-N
XLogP4.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 54.57
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

6-fluoro-N-[2-(hydroxymethyl)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 103860288
N-(2-bromocyclohexyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 114312010
N-[2-(chloromethyl)cyclohexyl]-4-fluorobenzamide
CID 114179591
N-[2-(chloromethyl)cyclohexyl]-4-fluoro-2-hydroxybenzamide
CID 106366865
2-bromo-N-[2-(chloromethyl)cyclohexyl]-5-fluorobenzamide
CID 106366697
N-[2-(chloromethyl)cyclopentyl]-2,5-difluorobenzamide
CID 106365784
N-[2-(chloromethyl)cyclohexyl]-3,5-difluorobenzamide
CID 114179554
N-[2-(aminomethyl)cyclohexyl]-1-benzothiophene-2-carboxamide;hydrochloride
CID 119609795
N-[2-(chloromethyl)cyclopentyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 114179378
N-[2-(chloromethyl)cyclohexyl]-2,4,6-trifluorobenzamide
CID 106366629
6-fluoro-N-[(3S)-piperidin-3-yl]-1-benzothiophene-2-carboxamide
CID 104982451
N-[[1-(chloromethyl)cyclopropyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 115456008

Frequently Asked Questions

What is the IUPAC name of N-[2-(chloromethyl)cyclohexyl]-6-fluoro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-(chloromethyl)cyclohexyl]-6-fluoro-1-benzothiophene-2-carboxamide (CID 106366646) is N-[2-(chloromethyl)cyclohexyl]-6-fluoro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(chloromethyl)cyclohexyl]-6-fluoro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-(chloromethyl)cyclohexyl]-6-fluoro-1-benzothiophene-2-carboxamide is O=C(NC1CCCCC1CCl)c1cc2ccc(F)cc2s1.
What is the InChIKey of N-[2-(chloromethyl)cyclohexyl]-6-fluoro-1-benzothiophene-2-carboxamide?
The InChIKey is ORLKZVGSGPXETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNOS/c17-9-11-3-1-2-4-13(11)19-16(20)15-7-10-5-6-12(18)8-14(10)21-15/h5-8,11,13H,1-4,9H2,(H,19,20).
What are the key properties of N-[2-(chloromethyl)cyclohexyl]-6-fluoro-1-benzothiophene-2-carboxamide?
N-[2-(chloromethyl)cyclohexyl]-6-fluoro-1-benzothiophene-2-carboxamide has a molecular weight of 325.84 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(chloromethyl)cyclohexyl]-6-fluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 106366646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).