4-(3-bromopropyl)-2-fluoro-1-(10,10,10-trifluorodecyl)benzene

C19H27BrF4 — CID 150452621

IUPAC4-(3-bromopropyl)-2-fluoro-1-(10,10,10-trifluorodecyl)benzene
SMILESFc1cc(CCCBr)ccc1CCCCCCCCCC(F)(F)F
InChIInChI=1S/C19H27BrF4/c20-14-8-9-16-11-12-17(18(21)15-16)10-6-4-2-1-3-5-7-13-19(22,23)24/h11-12,15H,1-10,13-14H2
InChIKeyHOCWJIUBIZDITG-UHFFFAOYSA-N
MW411.32 g/mol
LogP7.38
Rot. Bonds12

About 4-(3-bromopropyl)-2-fluoro-1-(10,10,10-trifluorodecyl)benzene

4-(3-bromopropyl)-2-fluoro-1-(10,10,10-trifluorodecyl)benzene (PubChem CID 150452621) has the molecular formula C19H27BrF4 and a molecular weight of 411.32 g/mol. Its IUPAC name is 4-(3-bromopropyl)-2-fluoro-1-(10,10,10-trifluorodecyl)benzene.

Molecular Properties

Compound Name4-(3-bromopropyl)-2-fluoro-1-(10,10,10-trifluorodecyl)benzene
PubChem CID150452621
Molecular FormulaC19H27BrF4
Molecular Weight411.32 g/mol
Exact Mass410.12
IUPAC Name4-(3-bromopropyl)-2-fluoro-1-(10,10,10-trifluorodecyl)benzene
SMILESFc1cc(CCCBr)ccc1CCCCCCCCCC(F)(F)F
InChIInChI=1S/C19H27BrF4/c20-14-8-9-16-11-12-17(18(21)15-16)10-6-4-2-1-3-5-7-13-19(22,23)24/h11-12,15H,1-10,13-14H2
InChIKeyHOCWJIUBIZDITG-UHFFFAOYSA-N
XLogP7.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.32
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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1-(3-bromopropyl)-2-fluoro-4-(trifluoromethylsulfanyl)benzene
CID 118854823
4-(2-bromoethyl)-2-fluoro-1-propylbenzene
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CID 152556058
(3-fluoro-4-nonylphenyl)methanol
CID 174919502
1,4-bis(8-bromooctyl)benzene
CID 19907449
1-isocyanato-4-(10,10,10-trifluorodecyl)benzene
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CID 67842495
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CID 118847164

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromopropyl)-2-fluoro-1-(10,10,10-trifluorodecyl)benzene?
The IUPAC name of 4-(3-bromopropyl)-2-fluoro-1-(10,10,10-trifluorodecyl)benzene (CID 150452621) is 4-(3-bromopropyl)-2-fluoro-1-(10,10,10-trifluorodecyl)benzene.
What is the SMILES notation for 4-(3-bromopropyl)-2-fluoro-1-(10,10,10-trifluorodecyl)benzene?
The canonical SMILES for 4-(3-bromopropyl)-2-fluoro-1-(10,10,10-trifluorodecyl)benzene is Fc1cc(CCCBr)ccc1CCCCCCCCCC(F)(F)F.
What is the InChIKey of 4-(3-bromopropyl)-2-fluoro-1-(10,10,10-trifluorodecyl)benzene?
The InChIKey is HOCWJIUBIZDITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrF4/c20-14-8-9-16-11-12-17(18(21)15-16)10-6-4-2-1-3-5-7-13-19(22,23)24/h11-12,15H,1-10,13-14H2.
What are the key properties of 4-(3-bromopropyl)-2-fluoro-1-(10,10,10-trifluorodecyl)benzene?
4-(3-bromopropyl)-2-fluoro-1-(10,10,10-trifluorodecyl)benzene has a molecular weight of 411.32 g/mol, XLogP of 7.38, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromopropyl)-2-fluoro-1-(10,10,10-trifluorodecyl)benzene is sourced from PubChem (CID 150452621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).