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

C13H16BrF3 — CID 102756185

IUPAC1-(3-bromopentyl)-2-methyl-4-(trifluoromethyl)benzene
SMILESCCC(Br)CCc1ccc(C(F)(F)F)cc1C
InChIInChI=1S/C13H16BrF3/c1-3-12(14)7-5-10-4-6-11(8-9(10)2)13(15,16)17/h4,6,8,12H,3,5,7H2,1-2H3
InChIKeyFBZGQNXBIMGUCP-UHFFFAOYSA-N
MW309.17 g/mol
LogP5.12
Rot. Bonds4

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

1-(3-bromopentyl)-2-methyl-4-(trifluoromethyl)benzene (PubChem CID 102756185) has the molecular formula C13H16BrF3 and a molecular weight of 309.17 g/mol. Its IUPAC name is 1-(3-bromopentyl)-2-methyl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(3-bromopentyl)-2-methyl-4-(trifluoromethyl)benzene
PubChem CID102756185
Molecular FormulaC13H16BrF3
Molecular Weight309.17 g/mol
Exact Mass308.04
IUPAC Name1-(3-bromopentyl)-2-methyl-4-(trifluoromethyl)benzene
SMILESCCC(Br)CCc1ccc(C(F)(F)F)cc1C
InChIInChI=1S/C13H16BrF3/c1-3-12(14)7-5-10-4-6-11(8-9(10)2)13(15,16)17/h4,6,8,12H,3,5,7H2,1-2H3
InChIKeyFBZGQNXBIMGUCP-UHFFFAOYSA-N
XLogP5.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.17
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

1-methyl-2-[2-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]-4-(trifluoromethyl)benzene
CID 123542451
2-methyl-1-[(2R)-2-methylbutyl]-4-(trifluoromethyl)benzene
CID 135135802
2-methyl-1-(2-phenylethyl)-4-(trifluoromethyl)benzene
CID 91426393
N-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]propan-2-amine
CID 102754125
1,2-dimethyl-4-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-5-(trifluoromethyl)benzene
CID 143655992
1-(1-chloropropyl)-2-methyl-4-(trifluoromethyl)benzene
CID 130480328
3-[2-methyl-4-(trifluoromethyl)phenyl]-1-phenylpropan-1-one
CID 102755961
2-(3-bromopropyl)-1-methyl-4-(trifluoromethyl)benzene
CID 134621822
2-bromo-1-(2-bromo-4-methylpentyl)-4-(trifluoromethyl)benzene
CID 115512253
2-bromo-1-(bromomethyl)-4-(trifluoromethyl)benzene;2-bromo-1-methyl-4-(trifluoromethyl)benzene
CID 159745589
1-(azidomethyl)-2-methyl-4-(trifluoromethyl)benzene
CID 150075481
2-propyl-5-(trifluoromethyl)aniline
CID 105455059

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopentyl)-2-methyl-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(3-bromopentyl)-2-methyl-4-(trifluoromethyl)benzene (CID 102756185) is 1-(3-bromopentyl)-2-methyl-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(3-bromopentyl)-2-methyl-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(3-bromopentyl)-2-methyl-4-(trifluoromethyl)benzene is CCC(Br)CCc1ccc(C(F)(F)F)cc1C.
What is the InChIKey of 1-(3-bromopentyl)-2-methyl-4-(trifluoromethyl)benzene?
The InChIKey is FBZGQNXBIMGUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF3/c1-3-12(14)7-5-10-4-6-11(8-9(10)2)13(15,16)17/h4,6,8,12H,3,5,7H2,1-2H3.
What are the key properties of 1-(3-bromopentyl)-2-methyl-4-(trifluoromethyl)benzene?
1-(3-bromopentyl)-2-methyl-4-(trifluoromethyl)benzene has a molecular weight of 309.17 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopentyl)-2-methyl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 102756185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).