1-(difluoromethyl)-4-(4-methyl-3-propan-2-ylcyclohexa-1,3-dien-1-yl)benzene

C17H20F2 — CID 71001602

IUPAC1-(difluoromethyl)-4-(4-methyl-3-propan-2-ylcyclohexa-1,3-dien-1-yl)benzene
SMILESCC1=C(C(C)C)C=C(c2ccc(C(F)F)cc2)CC1
InChIInChI=1S/C17H20F2/c1-11(2)16-10-15(5-4-12(16)3)13-6-8-14(9-7-13)17(18)19/h6-11,17H,4-5H2,1-3H3
InChIKeyIAYQZKOUKFKFHJ-UHFFFAOYSA-N
MW262.34 g/mol
LogP5.77
Rot. Bonds3

About 1-(difluoromethyl)-4-(4-methyl-3-propan-2-ylcyclohexa-1,3-dien-1-yl)benzene

1-(difluoromethyl)-4-(4-methyl-3-propan-2-ylcyclohexa-1,3-dien-1-yl)benzene (PubChem CID 71001602) has the molecular formula C17H20F2 and a molecular weight of 262.34 g/mol. Its IUPAC name is 1-(difluoromethyl)-4-(4-methyl-3-propan-2-ylcyclohexa-1,3-dien-1-yl)benzene.

Molecular Properties

Compound Name1-(difluoromethyl)-4-(4-methyl-3-propan-2-ylcyclohexa-1,3-dien-1-yl)benzene
PubChem CID71001602
Molecular FormulaC17H20F2
Molecular Weight262.34 g/mol
Exact Mass262.15
IUPAC Name1-(difluoromethyl)-4-(4-methyl-3-propan-2-ylcyclohexa-1,3-dien-1-yl)benzene
SMILESCC1=C(C(C)C)C=C(c2ccc(C(F)F)cc2)CC1
InChIInChI=1S/C17H20F2/c1-11(2)16-10-15(5-4-12(16)3)13-6-8-14(9-7-13)17(18)19/h6-11,17H,4-5H2,1-3H3
InChIKeyIAYQZKOUKFKFHJ-UHFFFAOYSA-N
XLogP5.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.34
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-4-(4-methyl-3-propan-2-ylcyclohexa-1,3-dien-1-yl)benzene?
The IUPAC name of 1-(difluoromethyl)-4-(4-methyl-3-propan-2-ylcyclohexa-1,3-dien-1-yl)benzene (CID 71001602) is 1-(difluoromethyl)-4-(4-methyl-3-propan-2-ylcyclohexa-1,3-dien-1-yl)benzene.
What is the SMILES notation for 1-(difluoromethyl)-4-(4-methyl-3-propan-2-ylcyclohexa-1,3-dien-1-yl)benzene?
The canonical SMILES for 1-(difluoromethyl)-4-(4-methyl-3-propan-2-ylcyclohexa-1,3-dien-1-yl)benzene is CC1=C(C(C)C)C=C(c2ccc(C(F)F)cc2)CC1.
What is the InChIKey of 1-(difluoromethyl)-4-(4-methyl-3-propan-2-ylcyclohexa-1,3-dien-1-yl)benzene?
The InChIKey is IAYQZKOUKFKFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2/c1-11(2)16-10-15(5-4-12(16)3)13-6-8-14(9-7-13)17(18)19/h6-11,17H,4-5H2,1-3H3.
What are the key properties of 1-(difluoromethyl)-4-(4-methyl-3-propan-2-ylcyclohexa-1,3-dien-1-yl)benzene?
1-(difluoromethyl)-4-(4-methyl-3-propan-2-ylcyclohexa-1,3-dien-1-yl)benzene has a molecular weight of 262.34 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-4-(4-methyl-3-propan-2-ylcyclohexa-1,3-dien-1-yl)benzene is sourced from PubChem (CID 71001602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).