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

C13H16ClF3N2 — CID 64943950

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-1,4-diazepane
SMILESCC1CN(c2cc(C(F)(F)F)ccc2Cl)CCCN1
InChIInChI=1S/C13H16ClF3N2/c1-9-8-19(6-2-5-18-9)12-7-10(13(15,16)17)3-4-11(12)14/h3-4,7,9,18H,2,5-6,8H2,1H3
InChIKeyLOPHBLRJJBAXSO-UHFFFAOYSA-N
MW292.73 g/mol
LogP3.55
Rot. Bonds1

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

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-1,4-diazepane (PubChem CID 64943950) has the molecular formula C13H16ClF3N2 and a molecular weight of 292.73 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-1,4-diazepane
PubChem CID64943950
Molecular FormulaC13H16ClF3N2
Molecular Weight292.73 g/mol
Exact Mass292.10
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-1,4-diazepane
SMILESCC1CN(c2cc(C(F)(F)F)ccc2Cl)CCCN1
InChIInChI=1S/C13H16ClF3N2/c1-9-8-19(6-2-5-18-9)12-7-10(13(15,16)17)3-4-11(12)14/h3-4,7,9,18H,2,5-6,8H2,1H3
InChIKeyLOPHBLRJJBAXSO-UHFFFAOYSA-N
XLogP3.55
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.73
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-1,4-diazepane?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-1,4-diazepane (CID 64943950) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-1,4-diazepane.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-1,4-diazepane?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-1,4-diazepane is CC1CN(c2cc(C(F)(F)F)ccc2Cl)CCCN1.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-1,4-diazepane?
The InChIKey is LOPHBLRJJBAXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3N2/c1-9-8-19(6-2-5-18-9)12-7-10(13(15,16)17)3-4-11(12)14/h3-4,7,9,18H,2,5-6,8H2,1H3.
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-1,4-diazepane?
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-1,4-diazepane has a molecular weight of 292.73 g/mol, XLogP of 3.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-1,4-diazepane is sourced from PubChem (CID 64943950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).