4-chloro-3-propan-2-ylaniline;3-chloro-2-propan-2-ylphenol;1-fluoro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylphenol;5-methyl-4-propan-2-yl-1H-isoindole;4-propan-2-ylnaphthalen-2-ol

C61H74Cl2F2N2O3 — CID 161465417

IUPAC4-chloro-3-propan-2-ylaniline;3-chloro-2-propan-2-ylphenol;1-fluoro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylphenol;5-methyl-4-propan-2-yl-1H-isoindole;4-propan-2-ylnaphthalen-2-ol
SMILESCC(C)c1c(O)cccc1Cl.CC(C)c1c(O)cccc1F.CC(C)c1cc(N)ccc1Cl.CC(C)c1cc(O)cc2ccccc12.CC(C)c1ccccc1F.Cc1ccc2c(c1C(C)C)C=NC2
InChIInChI=1S/C13H14O.C12H15N.C9H12ClN.C9H11ClO.C9H11FO.C9H11F/c1-9(2)13-8-11(14)7-10-5-3-4-6-12(10)13;1-8(2)12-9(3)4-5-10-6-13-7-11(10)12;1-6(2)8-5-7(11)3-4-9(8)10;2*1-6(2)9-7(10)4-3-5-8(9)11;1-7(2)8-5-3-4-6-9(8)10/h3-9,14H,1-2H3;4-5,7-8H,6H2,1-3H3;3-6H,11H2,1-2H3;2*3-6,11H,1-2H3;3-7H,1-2H3
InChIKeyWCJBHKKTYOUCEZ-UHFFFAOYSA-N
MW992.18 g/mol
LogP18.54
Rot. Bonds6

About 4-chloro-3-propan-2-ylaniline;3-chloro-2-propan-2-ylphenol;1-fluoro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylphenol;5-methyl-4-propan-2-yl-1H-isoindole;4-propan-2-ylnaphthalen-2-ol

4-chloro-3-propan-2-ylaniline;3-chloro-2-propan-2-ylphenol;1-fluoro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylphenol;5-methyl-4-propan-2-yl-1H-isoindole;4-propan-2-ylnaphthalen-2-ol (PubChem CID 161465417) has the molecular formula C61H74Cl2F2N2O3 and a molecular weight of 992.18 g/mol. Its IUPAC name is 4-chloro-3-propan-2-ylaniline;3-chloro-2-propan-2-ylphenol;1-fluoro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylphenol;5-methyl-4-propan-2-yl-1H-isoindole;4-propan-2-ylnaphthalen-2-ol.

Molecular Properties

Compound Name4-chloro-3-propan-2-ylaniline;3-chloro-2-propan-2-ylphenol;1-fluoro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylphenol;5-methyl-4-propan-2-yl-1H-isoindole;4-propan-2-ylnaphthalen-2-ol
PubChem CID161465417
Molecular FormulaC61H74Cl2F2N2O3
Molecular Weight992.18 g/mol
Exact Mass990.50
IUPAC Name4-chloro-3-propan-2-ylaniline;3-chloro-2-propan-2-ylphenol;1-fluoro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylphenol;5-methyl-4-propan-2-yl-1H-isoindole;4-propan-2-ylnaphthalen-2-ol
SMILESCC(C)c1c(O)cccc1Cl.CC(C)c1c(O)cccc1F.CC(C)c1cc(N)ccc1Cl.CC(C)c1cc(O)cc2ccccc12.CC(C)c1ccccc1F.Cc1ccc2c(c1C(C)C)C=NC2
InChIInChI=1S/C13H14O.C12H15N.C9H12ClN.C9H11ClO.C9H11FO.C9H11F/c1-9(2)13-8-11(14)7-10-5-3-4-6-12(10)13;1-8(2)12-9(3)4-5-10-6-13-7-11(10)12;1-6(2)8-5-7(11)3-4-9(8)10;2*1-6(2)9-7(10)4-3-5-8(9)11;1-7(2)8-5-3-4-6-9(8)10/h3-9,14H,1-2H3;4-5,7-8H,6H2,1-3H3;3-6H,11H2,1-2H3;2*3-6,11H,1-2H3;3-7H,1-2H3
InChIKeyWCJBHKKTYOUCEZ-UHFFFAOYSA-N
XLogP18.54
TPSA99.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500992.18
LogP ≤ 518.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-chloro-3-propan-2-ylaniline;3-chloro-2-propan-2-ylphenol;1-fluoro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylphenol;5-methyl-4-propan-2-yl-1H-isoindole;4-propan-2-ylnaphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-propan-2-ylaniline;3-chloro-2-propan-2-ylphenol;1-fluoro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylphenol;5-methyl-4-propan-2-yl-1H-isoindole;4-propan-2-ylnaphthalen-2-ol?
The IUPAC name of 4-chloro-3-propan-2-ylaniline;3-chloro-2-propan-2-ylphenol;1-fluoro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylphenol;5-methyl-4-propan-2-yl-1H-isoindole;4-propan-2-ylnaphthalen-2-ol (CID 161465417) is 4-chloro-3-propan-2-ylaniline;3-chloro-2-propan-2-ylphenol;1-fluoro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylphenol;5-methyl-4-propan-2-yl-1H-isoindole;4-propan-2-ylnaphthalen-2-ol.
What is the SMILES notation for 4-chloro-3-propan-2-ylaniline;3-chloro-2-propan-2-ylphenol;1-fluoro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylphenol;5-methyl-4-propan-2-yl-1H-isoindole;4-propan-2-ylnaphthalen-2-ol?
The canonical SMILES for 4-chloro-3-propan-2-ylaniline;3-chloro-2-propan-2-ylphenol;1-fluoro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylphenol;5-methyl-4-propan-2-yl-1H-isoindole;4-propan-2-ylnaphthalen-2-ol is CC(C)c1c(O)cccc1Cl.CC(C)c1c(O)cccc1F.CC(C)c1cc(N)ccc1Cl.CC(C)c1cc(O)cc2ccccc12.CC(C)c1ccccc1F.Cc1ccc2c(c1C(C)C)C=NC2.
What is the InChIKey of 4-chloro-3-propan-2-ylaniline;3-chloro-2-propan-2-ylphenol;1-fluoro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylphenol;5-methyl-4-propan-2-yl-1H-isoindole;4-propan-2-ylnaphthalen-2-ol?
The InChIKey is WCJBHKKTYOUCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O.C12H15N.C9H12ClN.C9H11ClO.C9H11FO.C9H11F/c1-9(2)13-8-11(14)7-10-5-3-4-6-12(10)13;1-8(2)12-9(3)4-5-10-6-13-7-11(10)12;1-6(2)8-5-7(11)3-4-9(8)10;2*1-6(2)9-7(10)4-3-5-8(9)11;1-7(2)8-5-3-4-6-9(8)10/h3-9,14H,1-2H3;4-5,7-8H,6H2,1-3H3;3-6H,11H2,1-2H3;2*3-6,11H,1-2H3;3-7H,1-2H3.
What are the key properties of 4-chloro-3-propan-2-ylaniline;3-chloro-2-propan-2-ylphenol;1-fluoro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylphenol;5-methyl-4-propan-2-yl-1H-isoindole;4-propan-2-ylnaphthalen-2-ol?
4-chloro-3-propan-2-ylaniline;3-chloro-2-propan-2-ylphenol;1-fluoro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylphenol;5-methyl-4-propan-2-yl-1H-isoindole;4-propan-2-ylnaphthalen-2-ol has a molecular weight of 992.18 g/mol, XLogP of 18.54, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-propan-2-ylaniline;3-chloro-2-propan-2-ylphenol;1-fluoro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylphenol;5-methyl-4-propan-2-yl-1H-isoindole;4-propan-2-ylnaphthalen-2-ol is sourced from PubChem (CID 161465417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).