1-chloro-4-propan-2-ylbenzene;ethane;1-fluoro-3-propan-2-ylbenzene;1-propan-2-ylcyclohexa-1,3-diene

C29H42ClF — CID 164524633

IUPAC1-chloro-4-propan-2-ylbenzene;ethane;1-fluoro-3-propan-2-ylbenzene;1-propan-2-ylcyclohexa-1,3-diene
SMILESCC.CC(C)C1=CC=CCC1.CC(C)c1ccc(Cl)cc1.CC(C)c1cccc(F)c1
InChIInChI=1S/C9H11Cl.C9H11F.C9H14.C2H6/c1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-4-3-5-9(10)6-8;1-8(2)9-6-4-3-5-7-9;1-2/h2*3-7H,1-2H3;3-4,6,8H,5,7H2,1-2H3;1-2H3
InChIKeyQFIQYOXQGQICIB-UHFFFAOYSA-N
MW445.11 g/mol
LogP10.36
Rot. Bonds3

About 1-chloro-4-propan-2-ylbenzene;ethane;1-fluoro-3-propan-2-ylbenzene;1-propan-2-ylcyclohexa-1,3-diene

1-chloro-4-propan-2-ylbenzene;ethane;1-fluoro-3-propan-2-ylbenzene;1-propan-2-ylcyclohexa-1,3-diene (PubChem CID 164524633) has the molecular formula C29H42ClF and a molecular weight of 445.11 g/mol. Its IUPAC name is 1-chloro-4-propan-2-ylbenzene;ethane;1-fluoro-3-propan-2-ylbenzene;1-propan-2-ylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-chloro-4-propan-2-ylbenzene;ethane;1-fluoro-3-propan-2-ylbenzene;1-propan-2-ylcyclohexa-1,3-diene
PubChem CID164524633
Molecular FormulaC29H42ClF
Molecular Weight445.11 g/mol
Exact Mass444.30
IUPAC Name1-chloro-4-propan-2-ylbenzene;ethane;1-fluoro-3-propan-2-ylbenzene;1-propan-2-ylcyclohexa-1,3-diene
SMILESCC.CC(C)C1=CC=CCC1.CC(C)c1ccc(Cl)cc1.CC(C)c1cccc(F)c1
InChIInChI=1S/C9H11Cl.C9H11F.C9H14.C2H6/c1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-4-3-5-9(10)6-8;1-8(2)9-6-4-3-5-7-9;1-2/h2*3-7H,1-2H3;3-4,6,8H,5,7H2,1-2H3;1-2H3
InChIKeyQFIQYOXQGQICIB-UHFFFAOYSA-N
XLogP10.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.11
LogP ≤ 510.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

ethane;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-fluoro-3-propan-2-ylcyclohexa-1,3-diene
CID 154657963
cumene;1-fluoro-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene
CID 164524639
1-chloro-3-fluoro-5-propan-2-ylbenzene;cumene;1,3-difluoro-5-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene
CID 159352730
1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;ethane
CID 158231247
ethane;1-fluoro-3-propan-2-ylbenzene;1-methylsulfanyl-3-propan-2-ylbenzene
CID 155735677
1-cyclohexa-1,3-dien-1-ylethylbenzene;osmium
CID 145295082
N-[1-(4-chlorophenyl)ethyl]-3-fluoroaniline
CID 43093632
(4-chlorophenyl)-(3-propan-2-ylphenyl)methanamine
CID 138032113
1-(2-cyclohexa-1,3-dien-1-yl-1,1-difluoroethyl)-3-propan-2-ylbenzene
CID 167455911
4-chloro-N-[1-(3-fluorophenyl)ethyl]-2-iodoaniline
CID 107632466
1,2-difluoro-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene
CID 157456603
1-[1-(4-chlorophenyl)ethyl]-3-[1-(3-fluorophenyl)ethyl]-1-methylurea
CID 42951448

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-propan-2-ylbenzene;ethane;1-fluoro-3-propan-2-ylbenzene;1-propan-2-ylcyclohexa-1,3-diene?
The IUPAC name of 1-chloro-4-propan-2-ylbenzene;ethane;1-fluoro-3-propan-2-ylbenzene;1-propan-2-ylcyclohexa-1,3-diene (CID 164524633) is 1-chloro-4-propan-2-ylbenzene;ethane;1-fluoro-3-propan-2-ylbenzene;1-propan-2-ylcyclohexa-1,3-diene.
What is the SMILES notation for 1-chloro-4-propan-2-ylbenzene;ethane;1-fluoro-3-propan-2-ylbenzene;1-propan-2-ylcyclohexa-1,3-diene?
The canonical SMILES for 1-chloro-4-propan-2-ylbenzene;ethane;1-fluoro-3-propan-2-ylbenzene;1-propan-2-ylcyclohexa-1,3-diene is CC.CC(C)C1=CC=CCC1.CC(C)c1ccc(Cl)cc1.CC(C)c1cccc(F)c1.
What is the InChIKey of 1-chloro-4-propan-2-ylbenzene;ethane;1-fluoro-3-propan-2-ylbenzene;1-propan-2-ylcyclohexa-1,3-diene?
The InChIKey is QFIQYOXQGQICIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl.C9H11F.C9H14.C2H6/c1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-4-3-5-9(10)6-8;1-8(2)9-6-4-3-5-7-9;1-2/h2*3-7H,1-2H3;3-4,6,8H,5,7H2,1-2H3;1-2H3.
What are the key properties of 1-chloro-4-propan-2-ylbenzene;ethane;1-fluoro-3-propan-2-ylbenzene;1-propan-2-ylcyclohexa-1,3-diene?
1-chloro-4-propan-2-ylbenzene;ethane;1-fluoro-3-propan-2-ylbenzene;1-propan-2-ylcyclohexa-1,3-diene has a molecular weight of 445.11 g/mol, XLogP of 10.36, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-propan-2-ylbenzene;ethane;1-fluoro-3-propan-2-ylbenzene;1-propan-2-ylcyclohexa-1,3-diene is sourced from PubChem (CID 164524633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).