1-(3-bromopentan-2-yl)-3,5-bis(trifluoromethyl)benzene

C13H13BrF6 — CID 79308013

IUPAC1-(3-bromopentan-2-yl)-3,5-bis(trifluoromethyl)benzene
SMILESCCC(Br)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H13BrF6/c1-3-11(14)7(2)8-4-9(12(15,16)17)6-10(5-8)13(18,19)20/h4-7,11H,3H2,1-2H3
InChIKeyMJPPLKNSVQBHNI-UHFFFAOYSA-N
MW363.14 g/mol
LogP6.00
Rot. Bonds3

About 1-(3-bromopentan-2-yl)-3,5-bis(trifluoromethyl)benzene

1-(3-bromopentan-2-yl)-3,5-bis(trifluoromethyl)benzene (PubChem CID 79308013) has the molecular formula C13H13BrF6 and a molecular weight of 363.14 g/mol. Its IUPAC name is 1-(3-bromopentan-2-yl)-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(3-bromopentan-2-yl)-3,5-bis(trifluoromethyl)benzene
PubChem CID79308013
Molecular FormulaC13H13BrF6
Molecular Weight363.14 g/mol
Exact Mass362.01
IUPAC Name1-(3-bromopentan-2-yl)-3,5-bis(trifluoromethyl)benzene
SMILESCCC(Br)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H13BrF6/c1-3-11(14)7(2)8-4-9(12(15,16)17)6-10(5-8)13(18,19)20/h4-7,11H,3H2,1-2H3
InChIKeyMJPPLKNSVQBHNI-UHFFFAOYSA-N
XLogP6.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.14
LogP ≤ 56.00
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

2-[3,5-bis(trifluoromethyl)phenyl]hexan-3-ol
CID 83052238
1-[3,5-bis(trifluoromethyl)phenyl]propan-1-amine
CID 18543623
(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride
CID 171198600
(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride
CID 171218118
1-(3-ethyl-3-methylpentan-2-yl)-3,5-bis(trifluoromethyl)benzene
CID 145045291
1-[3,5-bis(trifluoromethyl)phenyl]ethanol;pentane
CID 143627234
[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]propyl]hydrazine
CID 124633832
1-(5-iodo-2-methylhexan-3-yl)-3,5-bis(trifluoromethyl)benzene
CID 134472031
2-[3,5-bis(trifluoromethyl)phenyl]butanoic acid
CID 23225987
1-[(2R)-butan-2-yl]-3-chloro-5-(trifluoromethyl)benzene
CID 118120315
N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2,2-difluoroethanamine
CID 115405734
2-[3,5-bis(trifluoromethyl)phenyl]butanoyl chloride
CID 23225989

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopentan-2-yl)-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of 1-(3-bromopentan-2-yl)-3,5-bis(trifluoromethyl)benzene (CID 79308013) is 1-(3-bromopentan-2-yl)-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-(3-bromopentan-2-yl)-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-(3-bromopentan-2-yl)-3,5-bis(trifluoromethyl)benzene is CCC(Br)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-(3-bromopentan-2-yl)-3,5-bis(trifluoromethyl)benzene?
The InChIKey is MJPPLKNSVQBHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF6/c1-3-11(14)7(2)8-4-9(12(15,16)17)6-10(5-8)13(18,19)20/h4-7,11H,3H2,1-2H3.
What are the key properties of 1-(3-bromopentan-2-yl)-3,5-bis(trifluoromethyl)benzene?
1-(3-bromopentan-2-yl)-3,5-bis(trifluoromethyl)benzene has a molecular weight of 363.14 g/mol, XLogP of 6.00, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopentan-2-yl)-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 79308013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).