4-(1,1-dibromoethyl)-1,1,1-trifluorododecane

C14H25Br2F3 — CID 151761028

IUPAC4-(1,1-dibromoethyl)-1,1,1-trifluorododecane
SMILESCCCCCCCCC(CCC(F)(F)F)C(C)(Br)Br
InChIInChI=1S/C14H25Br2F3/c1-3-4-5-6-7-8-9-12(13(2,15)16)10-11-14(17,18)19/h12H,3-11H2,1-2H3
InChIKeyRQOGCVYGILVTGY-UHFFFAOYSA-N
MW410.16 g/mol
LogP7.20
Rot. Bonds10

About 4-(1,1-dibromoethyl)-1,1,1-trifluorododecane

4-(1,1-dibromoethyl)-1,1,1-trifluorododecane (PubChem CID 151761028) has the molecular formula C14H25Br2F3 and a molecular weight of 410.16 g/mol. Its IUPAC name is 4-(1,1-dibromoethyl)-1,1,1-trifluorododecane.

Molecular Properties

Compound Name4-(1,1-dibromoethyl)-1,1,1-trifluorododecane
PubChem CID151761028
Molecular FormulaC14H25Br2F3
Molecular Weight410.16 g/mol
Exact Mass408.03
IUPAC Name4-(1,1-dibromoethyl)-1,1,1-trifluorododecane
SMILESCCCCCCCCC(CCC(F)(F)F)C(C)(Br)Br
InChIInChI=1S/C14H25Br2F3/c1-3-4-5-6-7-8-9-12(13(2,15)16)10-11-14(17,18)19/h12H,3-11H2,1-2H3
InChIKeyRQOGCVYGILVTGY-UHFFFAOYSA-N
XLogP7.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.16
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

7-(3,3,3-trifluoropropyl)tridecane
CID 126695367
1,1,1-trifluoro-5-(trimethoxymethyl)tridecane
CID 150730779
1,1,1-trifluorotetradecan-4-amine
CID 79954086
1,1,1-trifluoro-4-methyldecane
CID 147899191
7-(1,1,1-trifluoro-2-methylpropan-2-yl)pentadecane
CID 172743472
9-tert-butylhenicosane
CID 150708915
1,1,1-trifluorohexadecane
CID 15685316
11-(2-methylheptan-2-yl)docosane
CID 57252514
1,1,1-trifluoro-4-methoxytridecane
CID 150822235
7,13-dibromo-13-methyltricosane
CID 175049458
1,1,1-trifluoro-3-[tri(propan-2-yloxy)methyl]undecane
CID 151669303
9-bromo-9-methylhenicosane
CID 155906452

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dibromoethyl)-1,1,1-trifluorododecane?
The IUPAC name of 4-(1,1-dibromoethyl)-1,1,1-trifluorododecane (CID 151761028) is 4-(1,1-dibromoethyl)-1,1,1-trifluorododecane.
What is the SMILES notation for 4-(1,1-dibromoethyl)-1,1,1-trifluorododecane?
The canonical SMILES for 4-(1,1-dibromoethyl)-1,1,1-trifluorododecane is CCCCCCCCC(CCC(F)(F)F)C(C)(Br)Br.
What is the InChIKey of 4-(1,1-dibromoethyl)-1,1,1-trifluorododecane?
The InChIKey is RQOGCVYGILVTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25Br2F3/c1-3-4-5-6-7-8-9-12(13(2,15)16)10-11-14(17,18)19/h12H,3-11H2,1-2H3.
What are the key properties of 4-(1,1-dibromoethyl)-1,1,1-trifluorododecane?
4-(1,1-dibromoethyl)-1,1,1-trifluorododecane has a molecular weight of 410.16 g/mol, XLogP of 7.20, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dibromoethyl)-1,1,1-trifluorododecane is sourced from PubChem (CID 151761028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).