1-(bromomethyl)-1-(1,1,1-trifluoropropan-2-yloxymethyl)cycloheptane

C12H20BrF3O — CID 66275877

IUPAC1-(bromomethyl)-1-(1,1,1-trifluoropropan-2-yloxymethyl)cycloheptane
SMILESCC(OCC1(CBr)CCCCCC1)C(F)(F)F
InChIInChI=1S/C12H20BrF3O/c1-10(12(14,15)16)17-9-11(8-13)6-4-2-3-5-7-11/h10H,2-9H2,1H3
InChIKeyVJDGFAUAKGFVKK-UHFFFAOYSA-N
MW317.19 g/mol
LogP4.69
Rot. Bonds4

About 1-(bromomethyl)-1-(1,1,1-trifluoropropan-2-yloxymethyl)cycloheptane

1-(bromomethyl)-1-(1,1,1-trifluoropropan-2-yloxymethyl)cycloheptane (PubChem CID 66275877) has the molecular formula C12H20BrF3O and a molecular weight of 317.19 g/mol. Its IUPAC name is 1-(bromomethyl)-1-(1,1,1-trifluoropropan-2-yloxymethyl)cycloheptane.

Molecular Properties

Compound Name1-(bromomethyl)-1-(1,1,1-trifluoropropan-2-yloxymethyl)cycloheptane
PubChem CID66275877
Molecular FormulaC12H20BrF3O
Molecular Weight317.19 g/mol
Exact Mass316.06
IUPAC Name1-(bromomethyl)-1-(1,1,1-trifluoropropan-2-yloxymethyl)cycloheptane
SMILESCC(OCC1(CBr)CCCCCC1)C(F)(F)F
InChIInChI=1S/C12H20BrF3O/c1-10(12(14,15)16)17-9-11(8-13)6-4-2-3-5-7-11/h10H,2-9H2,1H3
InChIKeyVJDGFAUAKGFVKK-UHFFFAOYSA-N
XLogP4.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,1-Dimethyl-4-(trifluoromethoxy)cycloheptane
CID 174311437
1-Bromo-2-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptane
CID 61733110
1-Bromo-2-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptane
CID 61733314
5-Bromo-6,6-dimethyl-1-(2,2,2-trifluoroethoxy)heptane
CID 61733927
1-(Bromomethyl)-1-(2,2,2-trifluoroethoxy)cycloheptane
CID 62107273
6-Bromo-7,7-dimethyl-1-(2,2,2-trifluoroethoxy)octane
CID 64507886
1-Bromo-3-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptane
CID 64509872
6-Bromo-4,4-dimethyl-1-(2,2,2-trifluoroethoxy)heptane
CID 64717066
1-(Bromomethyl)-1-(2,2,2-trifluoroethoxymethyl)cycloheptane
CID 65010008
3-(Bromomethyl)-3-ethyl-1-(2,2,2-trifluoroethoxy)heptane
CID 66048048
4-(Bromomethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)heptane
CID 66048474
1-(Bromomethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane
CID 66048677

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-1-(1,1,1-trifluoropropan-2-yloxymethyl)cycloheptane?
The IUPAC name of 1-(bromomethyl)-1-(1,1,1-trifluoropropan-2-yloxymethyl)cycloheptane (CID 66275877) is 1-(bromomethyl)-1-(1,1,1-trifluoropropan-2-yloxymethyl)cycloheptane.
What is the SMILES notation for 1-(bromomethyl)-1-(1,1,1-trifluoropropan-2-yloxymethyl)cycloheptane?
The canonical SMILES for 1-(bromomethyl)-1-(1,1,1-trifluoropropan-2-yloxymethyl)cycloheptane is CC(OCC1(CBr)CCCCCC1)C(F)(F)F.
What is the InChIKey of 1-(bromomethyl)-1-(1,1,1-trifluoropropan-2-yloxymethyl)cycloheptane?
The InChIKey is VJDGFAUAKGFVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrF3O/c1-10(12(14,15)16)17-9-11(8-13)6-4-2-3-5-7-11/h10H,2-9H2,1H3.
What are the key properties of 1-(bromomethyl)-1-(1,1,1-trifluoropropan-2-yloxymethyl)cycloheptane?
1-(bromomethyl)-1-(1,1,1-trifluoropropan-2-yloxymethyl)cycloheptane has a molecular weight of 317.19 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-1-(1,1,1-trifluoropropan-2-yloxymethyl)cycloheptane is sourced from PubChem (CID 66275877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).