1-bromo-4-[(4S)-4-methylhexoxy]benzene

C13H19BrO — CID 14692508

IUPAC1-bromo-4-[(4S)-4-methylhexoxy]benzene
SMILESCC[C@H](C)CCCOc1ccc(Br)cc1
InChIInChI=1S/C13H19BrO/c1-3-11(2)5-4-10-15-13-8-6-12(14)7-9-13/h6-9,11H,3-5,10H2,1-2H3/t11-/m0/s1
InChIKeyNFIPMKGEDLEJPD-NSHDSACASA-N
MW271.20 g/mol
LogP4.65
Rot. Bonds6

About 1-bromo-4-[(4S)-4-methylhexoxy]benzene

1-bromo-4-[(4S)-4-methylhexoxy]benzene (PubChem CID 14692508) has the molecular formula C13H19BrO and a molecular weight of 271.20 g/mol. Its IUPAC name is 1-bromo-4-[(4S)-4-methylhexoxy]benzene.

Molecular Properties

Compound Name1-bromo-4-[(4S)-4-methylhexoxy]benzene
PubChem CID14692508
Molecular FormulaC13H19BrO
Molecular Weight271.20 g/mol
Exact Mass270.06
IUPAC Name1-bromo-4-[(4S)-4-methylhexoxy]benzene
SMILESCC[C@H](C)CCCOc1ccc(Br)cc1
InChIInChI=1S/C13H19BrO/c1-3-11(2)5-4-10-15-13-8-6-12(14)7-9-13/h6-9,11H,3-5,10H2,1-2H3/t11-/m0/s1
InChIKeyNFIPMKGEDLEJPD-NSHDSACASA-N
XLogP4.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[(4S)-4-methylhexoxy]benzoic acid;hydrochloride
CID 67933335
10-methyldodecoxybenzene
CID 143389992
1-decoxy-4-[4-(6-methyloctoxy)phenyl]benzene
CID 67920503
4-(4-bromophenoxy)butan-2-ol
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1-bromo-4-(2-butan-2-ylsulfanylethoxy)benzene
CID 60624906
5-[2-(4-bromophenoxy)ethylamino]-2-methylpentan-1-ol
CID 106160128
3-(4-bromophenoxy)-N,N-di(propan-2-yl)propan-1-amine
CID 5262090
3-(4-bromophenoxy)propyl-diethylazanium
CID 2057944
N-(4-bromophenyl)-4-butoxy-N-(4-butoxyphenyl)aniline
CID 53438256
N-[2-(4-bromophenoxy)ethyl]heptan-2-amine
CID 60687991
1-bromo-4-[3-(bromomethyl)-4-methylpentoxy]benzene
CID 66043443
(1R)-1-[4-[2-(4-bromophenoxy)ethoxy]phenyl]propan-1-amine
CID 63367661

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(4S)-4-methylhexoxy]benzene?
The IUPAC name of 1-bromo-4-[(4S)-4-methylhexoxy]benzene (CID 14692508) is 1-bromo-4-[(4S)-4-methylhexoxy]benzene.
What is the SMILES notation for 1-bromo-4-[(4S)-4-methylhexoxy]benzene?
The canonical SMILES for 1-bromo-4-[(4S)-4-methylhexoxy]benzene is CC[C@H](C)CCCOc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[(4S)-4-methylhexoxy]benzene?
The InChIKey is NFIPMKGEDLEJPD-NSHDSACASA-N. The full InChI is InChI=1S/C13H19BrO/c1-3-11(2)5-4-10-15-13-8-6-12(14)7-9-13/h6-9,11H,3-5,10H2,1-2H3/t11-/m0/s1.
What are the key properties of 1-bromo-4-[(4S)-4-methylhexoxy]benzene?
1-bromo-4-[(4S)-4-methylhexoxy]benzene has a molecular weight of 271.20 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(4S)-4-methylhexoxy]benzene is sourced from PubChem (CID 14692508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).