1-chloro-3-cyclopropylbenzene;2-chloro-1-cyclopropyl-3-methyl-5-(trifluoromethyl)benzene;ethane

C22H25Cl2F3 — CID 143147778

IUPAC1-chloro-3-cyclopropylbenzene;2-chloro-1-cyclopropyl-3-methyl-5-(trifluoromethyl)benzene;ethane
SMILESCC.Cc1cc(C(F)(F)F)cc(C2CC2)c1Cl.Clc1cccc(C2CC2)c1
InChIInChI=1S/C11H10ClF3.C9H9Cl.C2H6/c1-6-4-8(11(13,14)15)5-9(10(6)12)7-2-3-7;10-9-3-1-2-8(6-9)7-4-5-7;1-2/h4-5,7H,2-3H2,1H3;1-3,6-7H,4-5H2;1-2H3
InChIKeyFZMPNCITQYWCTE-UHFFFAOYSA-N
MW417.34 g/mol
LogP8.79
Rot. Bonds2

About 1-chloro-3-cyclopropylbenzene;2-chloro-1-cyclopropyl-3-methyl-5-(trifluoromethyl)benzene;ethane

1-chloro-3-cyclopropylbenzene;2-chloro-1-cyclopropyl-3-methyl-5-(trifluoromethyl)benzene;ethane (PubChem CID 143147778) has the molecular formula C22H25Cl2F3 and a molecular weight of 417.34 g/mol. Its IUPAC name is 1-chloro-3-cyclopropylbenzene;2-chloro-1-cyclopropyl-3-methyl-5-(trifluoromethyl)benzene;ethane.

Molecular Properties

Compound Name1-chloro-3-cyclopropylbenzene;2-chloro-1-cyclopropyl-3-methyl-5-(trifluoromethyl)benzene;ethane
PubChem CID143147778
Molecular FormulaC22H25Cl2F3
Molecular Weight417.34 g/mol
Exact Mass416.13
IUPAC Name1-chloro-3-cyclopropylbenzene;2-chloro-1-cyclopropyl-3-methyl-5-(trifluoromethyl)benzene;ethane
SMILESCC.Cc1cc(C(F)(F)F)cc(C2CC2)c1Cl.Clc1cccc(C2CC2)c1
InChIInChI=1S/C11H10ClF3.C9H9Cl.C2H6/c1-6-4-8(11(13,14)15)5-9(10(6)12)7-2-3-7;10-9-3-1-2-8(6-9)7-4-5-7;1-2/h4-5,7H,2-3H2,1H3;1-3,6-7H,4-5H2;1-2H3
InChIKeyFZMPNCITQYWCTE-UHFFFAOYSA-N
XLogP8.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.34
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-cyclopropylbenzene;2-chloro-1-cyclopropyl-3-methyl-5-(trifluoromethyl)benzene;ethane?
The IUPAC name of 1-chloro-3-cyclopropylbenzene;2-chloro-1-cyclopropyl-3-methyl-5-(trifluoromethyl)benzene;ethane (CID 143147778) is 1-chloro-3-cyclopropylbenzene;2-chloro-1-cyclopropyl-3-methyl-5-(trifluoromethyl)benzene;ethane.
What is the SMILES notation for 1-chloro-3-cyclopropylbenzene;2-chloro-1-cyclopropyl-3-methyl-5-(trifluoromethyl)benzene;ethane?
The canonical SMILES for 1-chloro-3-cyclopropylbenzene;2-chloro-1-cyclopropyl-3-methyl-5-(trifluoromethyl)benzene;ethane is CC.Cc1cc(C(F)(F)F)cc(C2CC2)c1Cl.Clc1cccc(C2CC2)c1.
What is the InChIKey of 1-chloro-3-cyclopropylbenzene;2-chloro-1-cyclopropyl-3-methyl-5-(trifluoromethyl)benzene;ethane?
The InChIKey is FZMPNCITQYWCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3.C9H9Cl.C2H6/c1-6-4-8(11(13,14)15)5-9(10(6)12)7-2-3-7;10-9-3-1-2-8(6-9)7-4-5-7;1-2/h4-5,7H,2-3H2,1H3;1-3,6-7H,4-5H2;1-2H3.
What are the key properties of 1-chloro-3-cyclopropylbenzene;2-chloro-1-cyclopropyl-3-methyl-5-(trifluoromethyl)benzene;ethane?
1-chloro-3-cyclopropylbenzene;2-chloro-1-cyclopropyl-3-methyl-5-(trifluoromethyl)benzene;ethane has a molecular weight of 417.34 g/mol, XLogP of 8.79, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-cyclopropylbenzene;2-chloro-1-cyclopropyl-3-methyl-5-(trifluoromethyl)benzene;ethane is sourced from PubChem (CID 143147778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).