2,3-difluoro-1-methyl-4-(6-methyl-7-propylundecan-3-yl)benzene

C22H36F2 — CID 139542179

IUPAC2,3-difluoro-1-methyl-4-(6-methyl-7-propylundecan-3-yl)benzene
SMILESCCCCC(CCC)C(C)CCC(CC)c1ccc(C)c(F)c1F
InChIInChI=1S/C22H36F2/c1-6-9-11-19(10-7-2)16(4)12-14-18(8-3)20-15-13-17(5)21(23)22(20)24/h13,15-16,18-19H,6-12,14H2,1-5H3
InChIKeyNKFRCFVEJXGTQC-UHFFFAOYSA-N
MW338.53 g/mol
LogP7.79
Rot. Bonds11

About 2,3-difluoro-1-methyl-4-(6-methyl-7-propylundecan-3-yl)benzene

2,3-difluoro-1-methyl-4-(6-methyl-7-propylundecan-3-yl)benzene (PubChem CID 139542179) has the molecular formula C22H36F2 and a molecular weight of 338.53 g/mol. Its IUPAC name is 2,3-difluoro-1-methyl-4-(6-methyl-7-propylundecan-3-yl)benzene.

Molecular Properties

Compound Name2,3-difluoro-1-methyl-4-(6-methyl-7-propylundecan-3-yl)benzene
PubChem CID139542179
Molecular FormulaC22H36F2
Molecular Weight338.53 g/mol
Exact Mass338.28
IUPAC Name2,3-difluoro-1-methyl-4-(6-methyl-7-propylundecan-3-yl)benzene
SMILESCCCCC(CCC)C(C)CCC(CC)c1ccc(C)c(F)c1F
InChIInChI=1S/C22H36F2/c1-6-9-11-19(10-7-2)16(4)12-14-18(8-3)20-15-13-17(5)21(23)22(20)24/h13,15-16,18-19H,6-12,14H2,1-5H3
InChIKeyNKFRCFVEJXGTQC-UHFFFAOYSA-N
XLogP7.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.53
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-(1-chlorobutyl)-2,3-difluoro-4-methylbenzene
CID 130480611
2-(2,3-difluoro-4-methylphenyl)hexanoic acid
CID 107514223
7-butan-2-yl-4-propylundecane
CID 123685614
4,5-diethylnonane
CID 21188862
1-[(1R)-1-(2,3-difluoro-4-methylphenyl)-2-methylpentyl]piperazine
CID 171171984
3,4,9-trimethyl-8-propylundecane
CID 90901381
1-(2,3-difluoro-4-methylphenyl)-N-ethyloctan-1-amine
CID 107515605
9-ethyl-3,8-dimethyl-4-propyldodecane
CID 142338103
6-butyl-3,7-dimethylundecane
CID 123359248
1-(2,3-difluoro-4-methylphenyl)-3-ethylpentane-1,2-diol
CID 107513057
5-butyl-2,6-dimethyldecane
CID 123775332
4-[7-[2,3-difluoro-4-(6-methylundecan-3-yl)phenoxy]-6-methylheptan-3-yl]-2,3-difluorophenol
CID 70946154

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-methyl-4-(6-methyl-7-propylundecan-3-yl)benzene?
The IUPAC name of 2,3-difluoro-1-methyl-4-(6-methyl-7-propylundecan-3-yl)benzene (CID 139542179) is 2,3-difluoro-1-methyl-4-(6-methyl-7-propylundecan-3-yl)benzene.
What is the SMILES notation for 2,3-difluoro-1-methyl-4-(6-methyl-7-propylundecan-3-yl)benzene?
The canonical SMILES for 2,3-difluoro-1-methyl-4-(6-methyl-7-propylundecan-3-yl)benzene is CCCCC(CCC)C(C)CCC(CC)c1ccc(C)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-methyl-4-(6-methyl-7-propylundecan-3-yl)benzene?
The InChIKey is NKFRCFVEJXGTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36F2/c1-6-9-11-19(10-7-2)16(4)12-14-18(8-3)20-15-13-17(5)21(23)22(20)24/h13,15-16,18-19H,6-12,14H2,1-5H3.
What are the key properties of 2,3-difluoro-1-methyl-4-(6-methyl-7-propylundecan-3-yl)benzene?
2,3-difluoro-1-methyl-4-(6-methyl-7-propylundecan-3-yl)benzene has a molecular weight of 338.53 g/mol, XLogP of 7.79, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-methyl-4-(6-methyl-7-propylundecan-3-yl)benzene is sourced from PubChem (CID 139542179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).