1,4-bis[(3S)-3-bromobutyl]benzene

C14H20Br2 — CID 95239997

IUPAC1,4-bis[(3S)-3-bromobutyl]benzene
SMILESC[C@H](Br)CCc1ccc(CC[C@H](C)Br)cc1
InChIInChI=1S/C14H20Br2/c1-11(15)3-5-13-7-9-14(10-8-13)6-4-12(2)16/h7-12H,3-6H2,1-2H3/t11-,12-/m0/s1
InChIKeyQFWLVUKMXQHLHF-RYUDHWBXSA-N
MW348.12 g/mol
LogP5.12
Rot. Bonds6

About 1,4-bis[(3S)-3-bromobutyl]benzene

1,4-bis[(3S)-3-bromobutyl]benzene (PubChem CID 95239997) has the molecular formula C14H20Br2 and a molecular weight of 348.12 g/mol. Its IUPAC name is 1,4-bis[(3S)-3-bromobutyl]benzene.

Molecular Properties

Compound Name1,4-bis[(3S)-3-bromobutyl]benzene
PubChem CID95239997
Molecular FormulaC14H20Br2
Molecular Weight348.12 g/mol
Exact Mass345.99
IUPAC Name1,4-bis[(3S)-3-bromobutyl]benzene
SMILESC[C@H](Br)CCc1ccc(CC[C@H](C)Br)cc1
InChIInChI=1S/C14H20Br2/c1-11(15)3-5-13-7-9-14(10-8-13)6-4-12(2)16/h7-12H,3-6H2,1-2H3/t11-,12-/m0/s1
InChIKeyQFWLVUKMXQHLHF-RYUDHWBXSA-N
XLogP5.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.12
LogP ≤ 55.12
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-bromobutane;1-(3-bromobutyl)-4-methylbenzene
CID 160913632
5-(3-bromobutyl)-1-methylpyrazole
CID 64509819
1-bromo-4-(3-methylpentyl)benzene
CID 156726956
1-bromo-4-[(2R)-4-(4-bromophenyl)butan-2-yl]benzene
CID 153339834
1-(4-bromo-3-methylbutyl)-4-chlorobenzene
CID 64673348
1-(3-bromopentyl)-4-chlorobenzene
CID 63470473
[(2R)-4-(4-fluorophenyl)butan-2-yl]azanium
CID 7449312
1,4-bis[(3R)-3,7-dimethyloctyl]benzene
CID 94774977
3-(3-bromobutyl)-1,2,5-thiadiazole
CID 130856064
1-(3-bromo-4,4-dimethylpentyl)-4-chlorobenzene
CID 63470847
1-(5-bromohexoxy)-4-hexylbenzene
CID 91231401
1-fluoro-4-(3-iodobutyl)benzene
CID 162353142

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[(3S)-3-bromobutyl]benzene?
The IUPAC name of 1,4-bis[(3S)-3-bromobutyl]benzene (CID 95239997) is 1,4-bis[(3S)-3-bromobutyl]benzene.
What is the SMILES notation for 1,4-bis[(3S)-3-bromobutyl]benzene?
The canonical SMILES for 1,4-bis[(3S)-3-bromobutyl]benzene is C[C@H](Br)CCc1ccc(CC[C@H](C)Br)cc1.
What is the InChIKey of 1,4-bis[(3S)-3-bromobutyl]benzene?
The InChIKey is QFWLVUKMXQHLHF-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H20Br2/c1-11(15)3-5-13-7-9-14(10-8-13)6-4-12(2)16/h7-12H,3-6H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of 1,4-bis[(3S)-3-bromobutyl]benzene?
1,4-bis[(3S)-3-bromobutyl]benzene has a molecular weight of 348.12 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[(3S)-3-bromobutyl]benzene is sourced from PubChem (CID 95239997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).