N-[[1-(chloromethyl)cyclohexyl]methyl]-2,3,4-trifluorobenzamide

C15H17ClF3NO — CID 103969519

IUPACN-[[1-(chloromethyl)cyclohexyl]methyl]-2,3,4-trifluorobenzamide
SMILESO=C(NCC1(CCl)CCCCC1)c1ccc(F)c(F)c1F
InChIInChI=1S/C15H17ClF3NO/c16-8-15(6-2-1-3-7-15)9-20-14(21)10-4-5-11(17)13(19)12(10)18/h4-5H,1-3,6-9H2,(H,20,21)
InChIKeyUMORBJGDPVWSMO-UHFFFAOYSA-N
MW319.75 g/mol
LogP4.02
Rot. Bonds4

About N-[[1-(chloromethyl)cyclohexyl]methyl]-2,3,4-trifluorobenzamide

N-[[1-(chloromethyl)cyclohexyl]methyl]-2,3,4-trifluorobenzamide (PubChem CID 103969519) has the molecular formula C15H17ClF3NO and a molecular weight of 319.75 g/mol. Its IUPAC name is N-[[1-(chloromethyl)cyclohexyl]methyl]-2,3,4-trifluorobenzamide.

Molecular Properties

Compound NameN-[[1-(chloromethyl)cyclohexyl]methyl]-2,3,4-trifluorobenzamide
PubChem CID103969519
Molecular FormulaC15H17ClF3NO
Molecular Weight319.75 g/mol
Exact Mass319.10
IUPAC NameN-[[1-(chloromethyl)cyclohexyl]methyl]-2,3,4-trifluorobenzamide
SMILESO=C(NCC1(CCl)CCCCC1)c1ccc(F)c(F)c1F
InChIInChI=1S/C15H17ClF3NO/c16-8-15(6-2-1-3-7-15)9-20-14(21)10-4-5-11(17)13(19)12(10)18/h4-5H,1-3,6-9H2,(H,20,21)
InChIKeyUMORBJGDPVWSMO-UHFFFAOYSA-N
XLogP4.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.75
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[1-[[(2,3,4-trifluorobenzoyl)amino]methyl]cyclobutyl]acetic acid
CID 81165406
N-[(1-aminocyclohexyl)methyl]-2,3,4-trifluorobenzamide;hydrochloride
CID 119404346
N-[[1-(chloromethyl)cyclohexyl]methyl]-3-fluoropyridine-4-carboxamide
CID 113359929
2,3-difluoro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzamide
CID 113293749
N-[[1-(chloromethyl)cyclopentyl]methyl]-5-fluoro-2-methylbenzamide
CID 113294793
N-[[1-(chloromethyl)cyclopentyl]methyl]-4-fluoro-3-methylbenzamide
CID 113294723
N-[[1-(chloromethyl)cyclohexyl]methyl]-2-(4-chlorophenyl)acetamide
CID 103969492
2,4-dibromo-N-[[1-(chloromethyl)cyclopentyl]methyl]benzamide
CID 107941305
4-chloro-2-fluoro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzamide
CID 115362566
2-chloro-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-fluorobenzamide
CID 115456051
5-chloro-N-[[1-(chloromethyl)cyclohexyl]methyl]pyridine-2-carboxamide
CID 113359954
2-chloro-N-[[1-(chloromethyl)cyclohexyl]methyl]furan-3-carboxamide
CID 106690116

Frequently Asked Questions

What is the IUPAC name of N-[[1-(chloromethyl)cyclohexyl]methyl]-2,3,4-trifluorobenzamide?
The IUPAC name of N-[[1-(chloromethyl)cyclohexyl]methyl]-2,3,4-trifluorobenzamide (CID 103969519) is N-[[1-(chloromethyl)cyclohexyl]methyl]-2,3,4-trifluorobenzamide.
What is the SMILES notation for N-[[1-(chloromethyl)cyclohexyl]methyl]-2,3,4-trifluorobenzamide?
The canonical SMILES for N-[[1-(chloromethyl)cyclohexyl]methyl]-2,3,4-trifluorobenzamide is O=C(NCC1(CCl)CCCCC1)c1ccc(F)c(F)c1F.
What is the InChIKey of N-[[1-(chloromethyl)cyclohexyl]methyl]-2,3,4-trifluorobenzamide?
The InChIKey is UMORBJGDPVWSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF3NO/c16-8-15(6-2-1-3-7-15)9-20-14(21)10-4-5-11(17)13(19)12(10)18/h4-5H,1-3,6-9H2,(H,20,21).
What are the key properties of N-[[1-(chloromethyl)cyclohexyl]methyl]-2,3,4-trifluorobenzamide?
N-[[1-(chloromethyl)cyclohexyl]methyl]-2,3,4-trifluorobenzamide has a molecular weight of 319.75 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(chloromethyl)cyclohexyl]methyl]-2,3,4-trifluorobenzamide is sourced from PubChem (CID 103969519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).