N-[1-(chloromethyl)-3-methylcyclohexyl]-3,4,5-trifluorobenzamide

C15H17ClF3NO — CID 114304031

IUPACN-[1-(chloromethyl)-3-methylcyclohexyl]-3,4,5-trifluorobenzamide
SMILESCC1CCCC(CCl)(NC(=O)c2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C15H17ClF3NO/c1-9-3-2-4-15(7-9,8-16)20-14(21)10-5-11(17)13(19)12(18)6-10/h5-6,9H,2-4,7-8H2,1H3,(H,20,21)
InChIKeySZBGLDUNFLDKNA-UHFFFAOYSA-N
MW319.75 g/mol
LogP4.02
Rot. Bonds3

About N-[1-(chloromethyl)-3-methylcyclohexyl]-3,4,5-trifluorobenzamide

N-[1-(chloromethyl)-3-methylcyclohexyl]-3,4,5-trifluorobenzamide (PubChem CID 114304031) has the molecular formula C15H17ClF3NO and a molecular weight of 319.75 g/mol. Its IUPAC name is N-[1-(chloromethyl)-3-methylcyclohexyl]-3,4,5-trifluorobenzamide.

Molecular Properties

Compound NameN-[1-(chloromethyl)-3-methylcyclohexyl]-3,4,5-trifluorobenzamide
PubChem CID114304031
Molecular FormulaC15H17ClF3NO
Molecular Weight319.75 g/mol
Exact Mass319.10
IUPAC NameN-[1-(chloromethyl)-3-methylcyclohexyl]-3,4,5-trifluorobenzamide
SMILESCC1CCCC(CCl)(NC(=O)c2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C15H17ClF3NO/c1-9-3-2-4-15(7-9,8-16)20-14(21)10-5-11(17)13(19)12(18)6-10/h5-6,9H,2-4,7-8H2,1H3,(H,20,21)
InChIKeySZBGLDUNFLDKNA-UHFFFAOYSA-N
XLogP4.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
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

N-[1-(chloromethyl)-3-methylcyclohexyl]-4-fluoro-3-methylbenzamide
CID 114303948
N-[1-(chloromethyl)-3-methylcyclohexyl]-2,6-difluorobenzamide
CID 114304014
N-[1-(chloromethyl)-3-methylcyclohexyl]-2-fluoro-4-methylbenzamide
CID 114304122
N-[1-(chloromethyl)-3-methylcyclohexyl]-4-iodobenzamide
CID 113273147
5-chloro-N-[1-(chloromethyl)-3-methylcyclohexyl]-2-methylbenzamide
CID 82890432
N-[1-(chloromethyl)-3-methylcyclohexyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 114303991
3-chloro-N-[1-(chloromethyl)-3-methylcyclohexyl]-4-iodobenzamide
CID 103212407
N-[1-(chloromethyl)-3-methylcyclohexyl]acetamide
CID 114303940
N-[1-(chloromethyl)-3-methylcyclohexyl]-4-hydroxy-2-methylbenzamide
CID 107673046
3,4,5-trifluoro-N-[1-(hydroxymethyl)cyclopentyl]benzamide
CID 63186841
N-[1-(chloromethyl)-3-methylcyclohexyl]-1,2-oxazole-3-carboxamide
CID 114304118
N-[1-(chloromethyl)-3-methylcyclohexyl]-2-hydroxy-5-iodobenzamide
CID 107732635

Frequently Asked Questions

What is the IUPAC name of N-[1-(chloromethyl)-3-methylcyclohexyl]-3,4,5-trifluorobenzamide?
The IUPAC name of N-[1-(chloromethyl)-3-methylcyclohexyl]-3,4,5-trifluorobenzamide (CID 114304031) is N-[1-(chloromethyl)-3-methylcyclohexyl]-3,4,5-trifluorobenzamide.
What is the SMILES notation for N-[1-(chloromethyl)-3-methylcyclohexyl]-3,4,5-trifluorobenzamide?
The canonical SMILES for N-[1-(chloromethyl)-3-methylcyclohexyl]-3,4,5-trifluorobenzamide is CC1CCCC(CCl)(NC(=O)c2cc(F)c(F)c(F)c2)C1.
What is the InChIKey of N-[1-(chloromethyl)-3-methylcyclohexyl]-3,4,5-trifluorobenzamide?
The InChIKey is SZBGLDUNFLDKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF3NO/c1-9-3-2-4-15(7-9,8-16)20-14(21)10-5-11(17)13(19)12(18)6-10/h5-6,9H,2-4,7-8H2,1H3,(H,20,21).
What are the key properties of N-[1-(chloromethyl)-3-methylcyclohexyl]-3,4,5-trifluorobenzamide?
N-[1-(chloromethyl)-3-methylcyclohexyl]-3,4,5-trifluorobenzamide has a molecular weight of 319.75 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(chloromethyl)-3-methylcyclohexyl]-3,4,5-trifluorobenzamide is sourced from PubChem (CID 114304031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).