N-[4-(bromomethyl)oxan-4-yl]-4-(trifluoromethyl)cyclohexane-1-carboxamide

C14H21BrF3NO2 — CID 106300834

IUPACN-[4-(bromomethyl)oxan-4-yl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESO=C(NC1(CBr)CCOCC1)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C14H21BrF3NO2/c15-9-13(5-7-21-8-6-13)19-12(20)10-1-3-11(4-2-10)14(16,17)18/h10-11H,1-9H2,(H,19,20)
InChIKeyAZAIWNBTOWKJDW-UHFFFAOYSA-N
MW372.23 g/mol
LogP3.42
Rot. Bonds3

About N-[4-(bromomethyl)oxan-4-yl]-4-(trifluoromethyl)cyclohexane-1-carboxamide

N-[4-(bromomethyl)oxan-4-yl]-4-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 106300834) has the molecular formula C14H21BrF3NO2 and a molecular weight of 372.23 g/mol. Its IUPAC name is N-[4-(bromomethyl)oxan-4-yl]-4-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(bromomethyl)oxan-4-yl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID106300834
Molecular FormulaC14H21BrF3NO2
Molecular Weight372.23 g/mol
Exact Mass371.07
IUPAC NameN-[4-(bromomethyl)oxan-4-yl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESO=C(NC1(CBr)CCOCC1)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C14H21BrF3NO2/c15-9-13(5-7-21-8-6-13)19-12(20)10-1-3-11(4-2-10)14(16,17)18/h10-11H,1-9H2,(H,19,20)
InChIKeyAZAIWNBTOWKJDW-UHFFFAOYSA-N
XLogP3.42
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.23
LogP ≤ 53.42
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-[4-(bromomethyl)oxan-4-yl]-4-methylcyclohexane-1-carboxamide
CID 114171042
N-[4-(bromomethyl)oxan-4-yl]-2,2-dimethylcyclopentane-1-carboxamide
CID 106300972
N-[4-(bromomethyl)oxan-4-yl]-3-cyclopentylpropanamide
CID 114170594
4-amino-N-[4-(hydroxymethyl)oxan-4-yl]cyclohexane-1-carboxamide
CID 106298573
N-[4-(chloromethyl)oxan-4-yl]cyclooctanecarboxamide
CID 114170539
N-[4-(bromomethyl)oxan-4-yl]-1,1-dioxothiane-2-carboxamide
CID 114170595
2-[4-[(4-propan-2-ylcyclohexanecarbonyl)amino]oxan-4-yl]acetic acid
CID 120521419
N-(4-methylpiperidin-4-yl)-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 114696561
N-[4-(aminomethyl)oxan-4-yl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 106297355
1-acetyl-N-[4-(hydroxymethyl)oxan-4-yl]piperidine-4-carboxamide
CID 104630361
N-[4-(bromomethyl)oxan-4-yl]-3-methylbutanamide
CID 106300984
N-[4-(bromomethyl)oxan-4-yl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 106300971

Frequently Asked Questions

What is the IUPAC name of N-[4-(bromomethyl)oxan-4-yl]-4-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[4-(bromomethyl)oxan-4-yl]-4-(trifluoromethyl)cyclohexane-1-carboxamide (CID 106300834) is N-[4-(bromomethyl)oxan-4-yl]-4-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[4-(bromomethyl)oxan-4-yl]-4-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[4-(bromomethyl)oxan-4-yl]-4-(trifluoromethyl)cyclohexane-1-carboxamide is O=C(NC1(CBr)CCOCC1)C1CCC(C(F)(F)F)CC1.
What is the InChIKey of N-[4-(bromomethyl)oxan-4-yl]-4-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is AZAIWNBTOWKJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrF3NO2/c15-9-13(5-7-21-8-6-13)19-12(20)10-1-3-11(4-2-10)14(16,17)18/h10-11H,1-9H2,(H,19,20).
What are the key properties of N-[4-(bromomethyl)oxan-4-yl]-4-(trifluoromethyl)cyclohexane-1-carboxamide?
N-[4-(bromomethyl)oxan-4-yl]-4-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 372.23 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(bromomethyl)oxan-4-yl]-4-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 106300834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).