2-(3-bromopropyl)-1-methyl-4-(trifluoromethyl)benzene

C11H12BrF3 — CID 134621822

IUPAC2-(3-bromopropyl)-1-methyl-4-(trifluoromethyl)benzene
SMILESCc1ccc(C(F)(F)F)cc1CCCBr
InChIInChI=1S/C11H12BrF3/c1-8-4-5-10(11(13,14)15)7-9(8)3-2-6-12/h4-5,7H,2-3,6H2,1H3
InChIKeyHSZSCBDPCGPQFR-UHFFFAOYSA-N
MW281.12 g/mol
LogP4.34
Rot. Bonds3

About 2-(3-bromopropyl)-1-methyl-4-(trifluoromethyl)benzene

2-(3-bromopropyl)-1-methyl-4-(trifluoromethyl)benzene (PubChem CID 134621822) has the molecular formula C11H12BrF3 and a molecular weight of 281.12 g/mol. Its IUPAC name is 2-(3-bromopropyl)-1-methyl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-(3-bromopropyl)-1-methyl-4-(trifluoromethyl)benzene
PubChem CID134621822
Molecular FormulaC11H12BrF3
Molecular Weight281.12 g/mol
Exact Mass280.01
IUPAC Name2-(3-bromopropyl)-1-methyl-4-(trifluoromethyl)benzene
SMILESCc1ccc(C(F)(F)F)cc1CCCBr
InChIInChI=1S/C11H12BrF3/c1-8-4-5-10(11(13,14)15)7-9(8)3-2-6-12/h4-5,7H,2-3,6H2,1H3
InChIKeyHSZSCBDPCGPQFR-UHFFFAOYSA-N
XLogP4.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.12
LogP ≤ 54.34
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

1-methyl-2-[2-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]-4-(trifluoromethyl)benzene
CID 123542451
ethyl 2-(3-bromopropyl)-4-(trifluoromethyl)benzoate
CID 134644303
2-(3-bromopropyl)-4-iodo-1-methylbenzene
CID 118825169
2-(3-bromopropyl)-4-ethyl-1-methylbenzene
CID 118842202
(2S)-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-amine
CID 70970416
2-bromo-1-(bromomethyl)-4-(trifluoromethyl)benzene;2-bromo-1-methyl-4-(trifluoromethyl)benzene
CID 159745589
2-(3-bromopropyl)-4-ethoxy-1-methylbenzene
CID 118836441
2-bromo-1-methyl-4-(trifluoromethyl)benzene
CID 2779376
2-(3-bromopropyl)-4-tert-butyl-1-ethylbenzene
CID 83927526
4-(5-tert-butyl-2-methylphenyl)butane-1-thiol
CID 94686954
6-[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one
CID 71088785
1-(3-bromopropyl)-2-methyl-4-(trifluoromethylsulfanyl)benzene
CID 118802646

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropyl)-1-methyl-4-(trifluoromethyl)benzene?
The IUPAC name of 2-(3-bromopropyl)-1-methyl-4-(trifluoromethyl)benzene (CID 134621822) is 2-(3-bromopropyl)-1-methyl-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-(3-bromopropyl)-1-methyl-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-(3-bromopropyl)-1-methyl-4-(trifluoromethyl)benzene is Cc1ccc(C(F)(F)F)cc1CCCBr.
What is the InChIKey of 2-(3-bromopropyl)-1-methyl-4-(trifluoromethyl)benzene?
The InChIKey is HSZSCBDPCGPQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3/c1-8-4-5-10(11(13,14)15)7-9(8)3-2-6-12/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 2-(3-bromopropyl)-1-methyl-4-(trifluoromethyl)benzene?
2-(3-bromopropyl)-1-methyl-4-(trifluoromethyl)benzene has a molecular weight of 281.12 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropyl)-1-methyl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 134621822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).