1-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-prop-1-enylbenzene

C12H9BrF6 — CID 150628401

IUPAC1-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-prop-1-enylbenzene
SMILESCC=Cc1cc(C(C(F)(F)F)C(F)(F)F)ccc1Br
InChIInChI=1S/C12H9BrF6/c1-2-3-7-6-8(4-5-9(7)13)10(11(14,15)16)12(17,18)19/h2-6,10H,1H3
InChIKeyIXJBWSNPWPJIAF-UHFFFAOYSA-N
MW347.10 g/mol
LogP5.69
Rot. Bonds2

About 1-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-prop-1-enylbenzene

1-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-prop-1-enylbenzene (PubChem CID 150628401) has the molecular formula C12H9BrF6 and a molecular weight of 347.10 g/mol. Its IUPAC name is 1-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-prop-1-enylbenzene.

Molecular Properties

Compound Name1-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-prop-1-enylbenzene
PubChem CID150628401
Molecular FormulaC12H9BrF6
Molecular Weight347.10 g/mol
Exact Mass345.98
IUPAC Name1-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-prop-1-enylbenzene
SMILESCC=Cc1cc(C(C(F)(F)F)C(F)(F)F)ccc1Br
InChIInChI=1S/C12H9BrF6/c1-2-3-7-6-8(4-5-9(7)13)10(11(14,15)16)12(17,18)19/h2-6,10H,1H3
InChIKeyIXJBWSNPWPJIAF-UHFFFAOYSA-N
XLogP5.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.10
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,5-dibromo-2,4-bis(prop-1-enyl)benzene
CID 138976550
4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methylaniline
CID 12994030
1-bromo-4-prop-1-enyl-2-(trifluoromethyl)benzene
CID 141113367
2-amino-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenol
CID 12994034
2,4-dibromo-1-prop-1-enylbenzene
CID 139726331
5-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-bromophenol
CID 130612128
1-bromo-2-(3-bromoprop-1-enyl)-4-(trifluoromethyl)benzene
CID 169476626
2-fluoro-1-[(Z)-prop-1-enyl]-4-(trifluoromethyl)benzene
CID 156793075
1-[(Z)-prop-1-enyl]-2-(trifluoromethyl)benzene
CID 143260561
4-chloro-2-[(E)-prop-1-enyl]-1-(trifluoromethyl)benzene
CID 173483379
5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-N,N-dihydroxy-2-methoxyaniline
CID 171932597
2-[(E)-4,4-bis(trifluoromethylsulfonyl)but-1-enyl]-1-bromo-4-fluorobenzene
CID 102192018

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-prop-1-enylbenzene?
The IUPAC name of 1-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-prop-1-enylbenzene (CID 150628401) is 1-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-prop-1-enylbenzene.
What is the SMILES notation for 1-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-prop-1-enylbenzene?
The canonical SMILES for 1-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-prop-1-enylbenzene is CC=Cc1cc(C(C(F)(F)F)C(F)(F)F)ccc1Br.
What is the InChIKey of 1-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-prop-1-enylbenzene?
The InChIKey is IXJBWSNPWPJIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF6/c1-2-3-7-6-8(4-5-9(7)13)10(11(14,15)16)12(17,18)19/h2-6,10H,1H3.
What are the key properties of 1-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-prop-1-enylbenzene?
1-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-prop-1-enylbenzene has a molecular weight of 347.10 g/mol, XLogP of 5.69, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-prop-1-enylbenzene is sourced from PubChem (CID 150628401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).