5-fluoro-1-methyl-4-propan-2-yloxycyclohexa-1,3-diene

C10H15FO — CID 163707586

IUPAC5-fluoro-1-methyl-4-propan-2-yloxycyclohexa-1,3-diene
SMILESCC1=CC=C(OC(C)C)C(F)C1
InChIInChI=1S/C10H15FO/c1-7(2)12-10-5-4-8(3)6-9(10)11/h4-5,7,9H,6H2,1-3H3
InChIKeyKGKIJYUTKSPSON-UHFFFAOYSA-N
MW170.23 g/mol
LogP2.98
Rot. Bonds2

About 5-fluoro-1-methyl-4-propan-2-yloxycyclohexa-1,3-diene

5-fluoro-1-methyl-4-propan-2-yloxycyclohexa-1,3-diene (PubChem CID 163707586) has the molecular formula C10H15FO and a molecular weight of 170.23 g/mol. Its IUPAC name is 5-fluoro-1-methyl-4-propan-2-yloxycyclohexa-1,3-diene.

Molecular Properties

Compound Name5-fluoro-1-methyl-4-propan-2-yloxycyclohexa-1,3-diene
PubChem CID163707586
Molecular FormulaC10H15FO
Molecular Weight170.23 g/mol
Exact Mass170.11
IUPAC Name5-fluoro-1-methyl-4-propan-2-yloxycyclohexa-1,3-diene
SMILESCC1=CC=C(OC(C)C)C(F)C1
InChIInChI=1S/C10H15FO/c1-7(2)12-10-5-4-8(3)6-9(10)11/h4-5,7,9H,6H2,1-3H3
InChIKeyKGKIJYUTKSPSON-UHFFFAOYSA-N
XLogP2.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.23
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,3-Cyclohexadiene, 1-methoxy-4-methyl-
CID 10986221
4-Methoxy-1,2-dimethylcyclohexa-1,3-diene
CID 13087975
1-Methoxy-4-(trifluoromethyl)cyclohexa-1,3-diene
CID 23137248
6-(fluoromethyl)-5-[(E)-2-fluoro-3-methylbut-1-enyl]-3-methyl-3,4-dihydro-2H-pyran
CID 71070305
5-[(E)-2-fluorobut-1-enyl]-6-(fluoromethyl)-3-methyl-3,4-dihydro-2H-pyran
CID 71070308
(8S)-6,8-difluoro-3,7-dimethyl-3,4,7,8-tetrahydro-2H-chromene
CID 71070317
5-[(E)-2-fluorobut-1-enyl]-6-(1-fluoroethyl)-3-methyl-3,4-dihydro-2H-pyran
CID 71070349
(7R)-7-fluoro-6-methyl-3,4,7,8-tetrahydro-2H-chromene
CID 89011976
(7R)-6-ethyl-7-fluoro-3,4,7,8-tetrahydro-2H-chromene
CID 89189819
1-Methyl-4-(trifluoromethoxy)cyclohexa-1,3-diene
CID 89192273
5-[(E)-2-fluoroprop-1-enyl]-3-methyl-6-propyl-3,4-dihydro-2H-pyran
CID 89247335
6-ethyl-5-[(E)-2-fluoroethenyl]-3-methyl-3,4-dihydro-2H-pyran
CID 89247336

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-methyl-4-propan-2-yloxycyclohexa-1,3-diene?
The IUPAC name of 5-fluoro-1-methyl-4-propan-2-yloxycyclohexa-1,3-diene (CID 163707586) is 5-fluoro-1-methyl-4-propan-2-yloxycyclohexa-1,3-diene.
What is the SMILES notation for 5-fluoro-1-methyl-4-propan-2-yloxycyclohexa-1,3-diene?
The canonical SMILES for 5-fluoro-1-methyl-4-propan-2-yloxycyclohexa-1,3-diene is CC1=CC=C(OC(C)C)C(F)C1.
What is the InChIKey of 5-fluoro-1-methyl-4-propan-2-yloxycyclohexa-1,3-diene?
The InChIKey is KGKIJYUTKSPSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FO/c1-7(2)12-10-5-4-8(3)6-9(10)11/h4-5,7,9H,6H2,1-3H3.
What are the key properties of 5-fluoro-1-methyl-4-propan-2-yloxycyclohexa-1,3-diene?
5-fluoro-1-methyl-4-propan-2-yloxycyclohexa-1,3-diene has a molecular weight of 170.23 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-methyl-4-propan-2-yloxycyclohexa-1,3-diene is sourced from PubChem (CID 163707586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).