(6S)-3-bromo-1-chloro-6-fluoro-5-methyl-4-propyloctane

C12H23BrClF — CID 166654896

IUPAC(6S)-3-bromo-1-chloro-6-fluoro-5-methyl-4-propyloctane
SMILESCCCC(C(Br)CCCl)C(C)[C@@H](F)CC
InChIInChI=1S/C12H23BrClF/c1-4-6-10(11(13)7-8-14)9(3)12(15)5-2/h9-12H,4-8H2,1-3H3/t9?,10?,11?,12-/m0/s1
InChIKeyRTUNIQFGWURFLL-ROAFRPBMSA-N
MW301.67 g/mol
LogP5.18
Rot. Bonds8

About (6S)-3-bromo-1-chloro-6-fluoro-5-methyl-4-propyloctane

(6S)-3-bromo-1-chloro-6-fluoro-5-methyl-4-propyloctane (PubChem CID 166654896) has the molecular formula C12H23BrClF and a molecular weight of 301.67 g/mol. Its IUPAC name is (6S)-3-bromo-1-chloro-6-fluoro-5-methyl-4-propyloctane.

Molecular Properties

Compound Name(6S)-3-bromo-1-chloro-6-fluoro-5-methyl-4-propyloctane
PubChem CID166654896
Molecular FormulaC12H23BrClF
Molecular Weight301.67 g/mol
Exact Mass300.07
IUPAC Name(6S)-3-bromo-1-chloro-6-fluoro-5-methyl-4-propyloctane
SMILESCCCC(C(Br)CCCl)C(C)[C@@H](F)CC
InChIInChI=1S/C12H23BrClF/c1-4-6-10(11(13)7-8-14)9(3)12(15)5-2/h9-12H,4-8H2,1-3H3/t9?,10?,11?,12-/m0/s1
InChIKeyRTUNIQFGWURFLL-ROAFRPBMSA-N
XLogP5.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.67
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3-propan-2-ylhexane
CID 63472075
(3S)-3-bromo-1-chloro-2-fluorobutane
CID 166684401
3,4,6,7-tetramethyl-5-propylnonane
CID 91018101
2-bromo-3-iodohexane
CID 54541295
4-bromo-2,3-dimethylheptane
CID 83051461
(4R)-3-bromo-4-chloroheptane
CID 138653502
2-(2-chloroethyl)-N-(2,2-difluoroethyl)pentan-1-amine
CID 106117170
3-fluoro-2-methylpentane
CID 23234145
1,1-difluoro-3-iodo-2-methylhexane
CID 173273360
(2S)-3-ethyl-2-fluoro-1-iodo-4-methylheptane
CID 174284172
3-bromohexane
CID 18806
3-fluoro-2-methylpentane;methane
CID 158695521

Frequently Asked Questions

What is the IUPAC name of (6S)-3-bromo-1-chloro-6-fluoro-5-methyl-4-propyloctane?
The IUPAC name of (6S)-3-bromo-1-chloro-6-fluoro-5-methyl-4-propyloctane (CID 166654896) is (6S)-3-bromo-1-chloro-6-fluoro-5-methyl-4-propyloctane.
What is the SMILES notation for (6S)-3-bromo-1-chloro-6-fluoro-5-methyl-4-propyloctane?
The canonical SMILES for (6S)-3-bromo-1-chloro-6-fluoro-5-methyl-4-propyloctane is CCCC(C(Br)CCCl)C(C)[C@@H](F)CC.
What is the InChIKey of (6S)-3-bromo-1-chloro-6-fluoro-5-methyl-4-propyloctane?
The InChIKey is RTUNIQFGWURFLL-ROAFRPBMSA-N. The full InChI is InChI=1S/C12H23BrClF/c1-4-6-10(11(13)7-8-14)9(3)12(15)5-2/h9-12H,4-8H2,1-3H3/t9?,10?,11?,12-/m0/s1.
What are the key properties of (6S)-3-bromo-1-chloro-6-fluoro-5-methyl-4-propyloctane?
(6S)-3-bromo-1-chloro-6-fluoro-5-methyl-4-propyloctane has a molecular weight of 301.67 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-bromo-1-chloro-6-fluoro-5-methyl-4-propyloctane is sourced from PubChem (CID 166654896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).