1-bromo-3-fluoro-6-propan-2-yl-5-propan-2-yloxycyclohexa-1,3-diene

C12H18BrFO — CID 175813959

IUPAC1-bromo-3-fluoro-6-propan-2-yl-5-propan-2-yloxycyclohexa-1,3-diene
SMILESCC(C)OC1C=C(F)C=C(Br)C1C(C)C
InChIInChI=1S/C12H18BrFO/c1-7(2)12-10(13)5-9(14)6-11(12)15-8(3)4/h5-8,11-12H,1-4H3
InChIKeyBKGOIHRPKQDNAL-UHFFFAOYSA-N
MW277.18 g/mol
LogP4.20
Rot. Bonds3

About 1-bromo-3-fluoro-6-propan-2-yl-5-propan-2-yloxycyclohexa-1,3-diene

1-bromo-3-fluoro-6-propan-2-yl-5-propan-2-yloxycyclohexa-1,3-diene (PubChem CID 175813959) has the molecular formula C12H18BrFO and a molecular weight of 277.18 g/mol. Its IUPAC name is 1-bromo-3-fluoro-6-propan-2-yl-5-propan-2-yloxycyclohexa-1,3-diene.

Molecular Properties

Compound Name1-bromo-3-fluoro-6-propan-2-yl-5-propan-2-yloxycyclohexa-1,3-diene
PubChem CID175813959
Molecular FormulaC12H18BrFO
Molecular Weight277.18 g/mol
Exact Mass276.05
IUPAC Name1-bromo-3-fluoro-6-propan-2-yl-5-propan-2-yloxycyclohexa-1,3-diene
SMILESCC(C)OC1C=C(F)C=C(Br)C1C(C)C
InChIInChI=1S/C12H18BrFO/c1-7(2)12-10(13)5-9(14)6-11(12)15-8(3)4/h5-8,11-12H,1-4H3
InChIKeyBKGOIHRPKQDNAL-UHFFFAOYSA-N
XLogP4.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.18
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-bromo-3-fluoro-5-(methoxymethyl)-6-propan-2-ylcyclohexa-1,3-diene
CID 175814164
1-fluoro-3-propan-2-yloxycyclobutene
CID 154645304
5-methyl-6-propan-2-yloxycyclohexa-1,3-diene
CID 121263648
2-(3,5-difluorocyclohexa-1,3-dien-1-yl)propan-1-ol
CID 163770846
6-bromo-2-fluoro-3-propan-2-yloxyphenol
CID 146035495
5-bromo-4-fluoro-2-propan-2-yloxypyridine
CID 167451222
(3R,4S)-4-acetamido-5-oxo-3-propan-2-yloxycyclohexene-1-carboxylic acid
CID 70020168
1-(2-bromo-4-fluorophenyl)-2-propan-2-yloxyethanamine
CID 105013400
trans-(1R,3R)-2-propan-2-yloxycyclohexane-1,3-diol
CID 14642489
(1S)-1-(2-bromo-4,5-difluorophenyl)-N-methylethanamine
CID 131091332
1-bromo-4-[1-[1-(4-bromo-2,5-difluorophenyl)ethoxy]ethyl]-2,5-difluorobenzene
CID 175031707
1-bromo-2,3-difluoro-4-propan-2-yloxybenzene
CID 125116613

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-fluoro-6-propan-2-yl-5-propan-2-yloxycyclohexa-1,3-diene?
The IUPAC name of 1-bromo-3-fluoro-6-propan-2-yl-5-propan-2-yloxycyclohexa-1,3-diene (CID 175813959) is 1-bromo-3-fluoro-6-propan-2-yl-5-propan-2-yloxycyclohexa-1,3-diene.
What is the SMILES notation for 1-bromo-3-fluoro-6-propan-2-yl-5-propan-2-yloxycyclohexa-1,3-diene?
The canonical SMILES for 1-bromo-3-fluoro-6-propan-2-yl-5-propan-2-yloxycyclohexa-1,3-diene is CC(C)OC1C=C(F)C=C(Br)C1C(C)C.
What is the InChIKey of 1-bromo-3-fluoro-6-propan-2-yl-5-propan-2-yloxycyclohexa-1,3-diene?
The InChIKey is BKGOIHRPKQDNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrFO/c1-7(2)12-10(13)5-9(14)6-11(12)15-8(3)4/h5-8,11-12H,1-4H3.
What are the key properties of 1-bromo-3-fluoro-6-propan-2-yl-5-propan-2-yloxycyclohexa-1,3-diene?
1-bromo-3-fluoro-6-propan-2-yl-5-propan-2-yloxycyclohexa-1,3-diene has a molecular weight of 277.18 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-fluoro-6-propan-2-yl-5-propan-2-yloxycyclohexa-1,3-diene is sourced from PubChem (CID 175813959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).