[(3S)-3-bromo-3-fluoropropyl]benzene

C9H10BrF — CID 129394816

IUPAC[(3S)-3-bromo-3-fluoropropyl]benzene
SMILESF[C@@H](Br)CCc1ccccc1
InChIInChI=1S/C9H10BrF/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2/t9-/m1/s1
InChIKeyHROQJHIDDAPMSR-SECBINFHSA-N
MW217.08 g/mol
LogP3.31
Rot. Bonds3

About [(3S)-3-bromo-3-fluoropropyl]benzene

[(3S)-3-bromo-3-fluoropropyl]benzene (PubChem CID 129394816) has the molecular formula C9H10BrF and a molecular weight of 217.08 g/mol. Its IUPAC name is [(3S)-3-bromo-3-fluoropropyl]benzene.

Molecular Properties

Compound Name[(3S)-3-bromo-3-fluoropropyl]benzene
PubChem CID129394816
Molecular FormulaC9H10BrF
Molecular Weight217.08 g/mol
Exact Mass215.99
IUPAC Name[(3S)-3-bromo-3-fluoropropyl]benzene
SMILESF[C@@H](Br)CCc1ccccc1
InChIInChI=1S/C9H10BrF/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2/t9-/m1/s1
InChIKeyHROQJHIDDAPMSR-SECBINFHSA-N
XLogP3.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.08
LogP ≤ 53.31
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

[3-(benzenesulfinyl)-3-fluoropropyl]benzene
CID 13415037
benzene;2-phenylethylbenzene
CID 18982764
[(3R)-3-bromohex-5-enyl]benzene
CID 125475823
1,5-diphenylpentan-3-ol;hydrochloride
CID 139805992
(3R,4R)-1,6-diphenylhexane-3,4-diol;dihydrochloride
CID 67941860
3-iodo-5-phenylpentan-1-ol
CID 72737270
2-amino-4-phenylbutanenitrile
CID 11159479
ethene;3-methylbutylbenzene
CID 145421013
(2R)-4-phenylbutane-2-thiol
CID 28974861
2-(difluoromethylsulfanyl)ethylbenzene
CID 155555822
(2S)-4-phenylbutan-2-amine
CID 6994564
hafnium;2-phenylethylbenzene
CID 173109801

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-bromo-3-fluoropropyl]benzene?
The IUPAC name of [(3S)-3-bromo-3-fluoropropyl]benzene (CID 129394816) is [(3S)-3-bromo-3-fluoropropyl]benzene.
What is the SMILES notation for [(3S)-3-bromo-3-fluoropropyl]benzene?
The canonical SMILES for [(3S)-3-bromo-3-fluoropropyl]benzene is F[C@@H](Br)CCc1ccccc1.
What is the InChIKey of [(3S)-3-bromo-3-fluoropropyl]benzene?
The InChIKey is HROQJHIDDAPMSR-SECBINFHSA-N. The full InChI is InChI=1S/C9H10BrF/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2/t9-/m1/s1.
What are the key properties of [(3S)-3-bromo-3-fluoropropyl]benzene?
[(3S)-3-bromo-3-fluoropropyl]benzene has a molecular weight of 217.08 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-bromo-3-fluoropropyl]benzene is sourced from PubChem (CID 129394816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).