4-(3-bromopropyl)-1-fluoro-2-(trifluoromethylsulfanyl)benzene

C10H9BrF4S — CID 166641369

IUPAC4-(3-bromopropyl)-1-fluoro-2-(trifluoromethylsulfanyl)benzene
SMILESFc1ccc(CCCBr)cc1SC(F)(F)F
InChIInChI=1S/C10H9BrF4S/c11-5-1-2-7-3-4-8(12)9(6-7)16-10(13,14)15/h3-4,6H,1-2,5H2
InChIKeyJDPJKLQIWYNFCR-UHFFFAOYSA-N
MW317.15 g/mol
LogP4.77
Rot. Bonds4

About 4-(3-bromopropyl)-1-fluoro-2-(trifluoromethylsulfanyl)benzene

4-(3-bromopropyl)-1-fluoro-2-(trifluoromethylsulfanyl)benzene (PubChem CID 166641369) has the molecular formula C10H9BrF4S and a molecular weight of 317.15 g/mol. Its IUPAC name is 4-(3-bromopropyl)-1-fluoro-2-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name4-(3-bromopropyl)-1-fluoro-2-(trifluoromethylsulfanyl)benzene
PubChem CID166641369
Molecular FormulaC10H9BrF4S
Molecular Weight317.15 g/mol
Exact Mass315.95
IUPAC Name4-(3-bromopropyl)-1-fluoro-2-(trifluoromethylsulfanyl)benzene
SMILESFc1ccc(CCCBr)cc1SC(F)(F)F
InChIInChI=1S/C10H9BrF4S/c11-5-1-2-7-3-4-8(12)9(6-7)16-10(13,14)15/h3-4,6H,1-2,5H2
InChIKeyJDPJKLQIWYNFCR-UHFFFAOYSA-N
XLogP4.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.15
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(3-bromopropyl)-2-(chloromethyl)-1-(trifluoromethylsulfanyl)benzene
CID 134628653
4-(5-bromopentyl)-1,2-difluorobenzene
CID 57182682
1-(3-bromopropyl)-2-fluoro-4-(trifluoromethylsulfanyl)benzene
CID 118854823
2-bromo-4-(4-bromobutyl)-1-fluorobenzene
CID 64506679
2-(chloromethyl)-4-(3-chloropropyl)-1-(trifluoromethylsulfanyl)benzene
CID 134628678
3-(4-fluoro-3-methylsulfanylphenyl)propan-1-amine
CID 117288827
1-bromo-3-(3-bromopropyl)-5-(trifluoromethylsulfanyl)benzene
CID 118847353
4-(3-bromopropyl)-2-fluoro-1-(10,10,10-trifluorodecyl)benzene
CID 150452621
1-(3-bromopropyl)-2-iodo-3-(trifluoromethylsulfanyl)benzene
CID 118809748
4-(3-chloropropyl)-1-nitro-2-(trifluoromethylsulfanyl)benzene
CID 118849228
3-[3-bromo-4-(trifluoromethylsulfanyl)phenyl]propanoic acid
CID 134621767
1-[5-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640694

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromopropyl)-1-fluoro-2-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 4-(3-bromopropyl)-1-fluoro-2-(trifluoromethylsulfanyl)benzene (CID 166641369) is 4-(3-bromopropyl)-1-fluoro-2-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 4-(3-bromopropyl)-1-fluoro-2-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 4-(3-bromopropyl)-1-fluoro-2-(trifluoromethylsulfanyl)benzene is Fc1ccc(CCCBr)cc1SC(F)(F)F.
What is the InChIKey of 4-(3-bromopropyl)-1-fluoro-2-(trifluoromethylsulfanyl)benzene?
The InChIKey is JDPJKLQIWYNFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF4S/c11-5-1-2-7-3-4-8(12)9(6-7)16-10(13,14)15/h3-4,6H,1-2,5H2.
What are the key properties of 4-(3-bromopropyl)-1-fluoro-2-(trifluoromethylsulfanyl)benzene?
4-(3-bromopropyl)-1-fluoro-2-(trifluoromethylsulfanyl)benzene has a molecular weight of 317.15 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromopropyl)-1-fluoro-2-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 166641369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).