(3S)-3-(bromomethyl)-1,1,1-trifluoro-5-methoxypentane

C7H12BrF3O — CID 129495330

IUPAC(3S)-3-(bromomethyl)-1,1,1-trifluoro-5-methoxypentane
SMILESCOCC[C@H](CBr)CC(F)(F)F
InChIInChI=1S/C7H12BrF3O/c1-12-3-2-6(5-8)4-7(9,10)11/h6H,2-5H2,1H3/t6-/m0/s1
InChIKeyMPFASKVABIHVMS-LURJTMIESA-N
MW249.07 g/mol
LogP2.99
Rot. Bonds5

About (3S)-3-(bromomethyl)-1,1,1-trifluoro-5-methoxypentane

(3S)-3-(bromomethyl)-1,1,1-trifluoro-5-methoxypentane (PubChem CID 129495330) has the molecular formula C7H12BrF3O and a molecular weight of 249.07 g/mol. Its IUPAC name is (3S)-3-(bromomethyl)-1,1,1-trifluoro-5-methoxypentane.

Molecular Properties

Compound Name(3S)-3-(bromomethyl)-1,1,1-trifluoro-5-methoxypentane
PubChem CID129495330
Molecular FormulaC7H12BrF3O
Molecular Weight249.07 g/mol
Exact Mass248.00
IUPAC Name(3S)-3-(bromomethyl)-1,1,1-trifluoro-5-methoxypentane
SMILESCOCC[C@H](CBr)CC(F)(F)F
InChIInChI=1S/C7H12BrF3O/c1-12-3-2-6(5-8)4-7(9,10)11/h6H,2-5H2,1H3/t6-/m0/s1
InChIKeyMPFASKVABIHVMS-LURJTMIESA-N
XLogP2.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.07
LogP ≤ 52.99
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

4,4,4-trifluoro-N-(4-methoxybutan-2-yl)butan-2-amine
CID 103780265
(4S)-4-(bromomethyl)-6,6,6-trifluorohex-1-ene
CID 129359665
1-bromo-2-(methoxymethyl)-4-methylpentane
CID 103985154
ethane;1-methoxy-3-methylbutane
CID 144580604
4-methoxy-2-(sulfanylmethyl)butan-1-ol
CID 117236943
3-(bromomethyl)-1-(3-methoxypropoxy)-5-methylhexane
CID 103185020
1-bromo-2-(2-methoxyethoxymethyl)pentane
CID 65011102
3-(bromomethyl)-1-[(2-methylpropan-2-yl)oxy]pentane
CID 112592442
1-bromo-2-methyl-4-(2,2,2-trifluoroethoxy)butane
CID 66049605
1,1,1-trifluoro-5-methoxy-3-methylpentan-2-amine
CID 105044294
1-bromo-2-(3-methoxypropoxymethyl)pentane
CID 65010988
2-ethyl-4-methoxybutan-1-ol
CID 66058779

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(bromomethyl)-1,1,1-trifluoro-5-methoxypentane?
The IUPAC name of (3S)-3-(bromomethyl)-1,1,1-trifluoro-5-methoxypentane (CID 129495330) is (3S)-3-(bromomethyl)-1,1,1-trifluoro-5-methoxypentane.
What is the SMILES notation for (3S)-3-(bromomethyl)-1,1,1-trifluoro-5-methoxypentane?
The canonical SMILES for (3S)-3-(bromomethyl)-1,1,1-trifluoro-5-methoxypentane is COCC[C@H](CBr)CC(F)(F)F.
What is the InChIKey of (3S)-3-(bromomethyl)-1,1,1-trifluoro-5-methoxypentane?
The InChIKey is MPFASKVABIHVMS-LURJTMIESA-N. The full InChI is InChI=1S/C7H12BrF3O/c1-12-3-2-6(5-8)4-7(9,10)11/h6H,2-5H2,1H3/t6-/m0/s1.
What are the key properties of (3S)-3-(bromomethyl)-1,1,1-trifluoro-5-methoxypentane?
(3S)-3-(bromomethyl)-1,1,1-trifluoro-5-methoxypentane has a molecular weight of 249.07 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(bromomethyl)-1,1,1-trifluoro-5-methoxypentane is sourced from PubChem (CID 129495330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).