1-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-4-methyl-1,4-diazepane

C14H18ClF3N2 — CID 58366487

IUPAC1-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-4-methyl-1,4-diazepane
SMILESCc1cc(N2CCCN(C)CC2)c(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H18ClF3N2/c1-10-8-11(14(16,17)18)13(15)12(9-10)20-5-3-4-19(2)6-7-20/h8-9H,3-7H2,1-2H3
InChIKeyMFKZVZILTVMWRI-UHFFFAOYSA-N
MW306.76 g/mol
LogP3.81
Rot. Bonds1

About 1-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-4-methyl-1,4-diazepane

1-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-4-methyl-1,4-diazepane (PubChem CID 58366487) has the molecular formula C14H18ClF3N2 and a molecular weight of 306.76 g/mol. Its IUPAC name is 1-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-4-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-4-methyl-1,4-diazepane
PubChem CID58366487
Molecular FormulaC14H18ClF3N2
Molecular Weight306.76 g/mol
Exact Mass306.11
IUPAC Name1-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-4-methyl-1,4-diazepane
SMILESCc1cc(N2CCCN(C)CC2)c(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H18ClF3N2/c1-10-8-11(14(16,17)18)13(15)12(9-10)20-5-3-4-19(2)6-7-20/h8-9H,3-7H2,1-2H3
InChIKeyMFKZVZILTVMWRI-UHFFFAOYSA-N
XLogP3.81
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.76
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-4-methyl-1,4-diazepane?
The IUPAC name of 1-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-4-methyl-1,4-diazepane (CID 58366487) is 1-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-4-methyl-1,4-diazepane.
What is the SMILES notation for 1-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-4-methyl-1,4-diazepane?
The canonical SMILES for 1-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-4-methyl-1,4-diazepane is Cc1cc(N2CCCN(C)CC2)c(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-4-methyl-1,4-diazepane?
The InChIKey is MFKZVZILTVMWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClF3N2/c1-10-8-11(14(16,17)18)13(15)12(9-10)20-5-3-4-19(2)6-7-20/h8-9H,3-7H2,1-2H3.
What are the key properties of 1-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-4-methyl-1,4-diazepane?
1-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-4-methyl-1,4-diazepane has a molecular weight of 306.76 g/mol, XLogP of 3.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-4-methyl-1,4-diazepane is sourced from PubChem (CID 58366487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).