1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cyclopropyl-1,4-diazepane

C15H18ClF3N2 — CID 64945131

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cyclopropyl-1,4-diazepane
SMILESFC(F)(F)c1cc(N2CCCNC(C3CC3)C2)ccc1Cl
InChIInChI=1S/C15H18ClF3N2/c16-13-5-4-11(8-12(13)15(17,18)19)21-7-1-6-20-14(9-21)10-2-3-10/h4-5,8,10,14,20H,1-3,6-7,9H2
InChIKeyMMBAXSFGEIRAJB-UHFFFAOYSA-N
MW318.77 g/mol
LogP3.94
Rot. Bonds2

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cyclopropyl-1,4-diazepane

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cyclopropyl-1,4-diazepane (PubChem CID 64945131) has the molecular formula C15H18ClF3N2 and a molecular weight of 318.77 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cyclopropyl-1,4-diazepane.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cyclopropyl-1,4-diazepane
PubChem CID64945131
Molecular FormulaC15H18ClF3N2
Molecular Weight318.77 g/mol
Exact Mass318.11
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cyclopropyl-1,4-diazepane
SMILESFC(F)(F)c1cc(N2CCCNC(C3CC3)C2)ccc1Cl
InChIInChI=1S/C15H18ClF3N2/c16-13-5-4-11(8-12(13)15(17,18)19)21-7-1-6-20-14(9-21)10-2-3-10/h4-5,8,10,14,20H,1-3,6-7,9H2
InChIKeyMMBAXSFGEIRAJB-UHFFFAOYSA-N
XLogP3.94
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.77
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cyclopropyl-1,4-diazepane?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cyclopropyl-1,4-diazepane (CID 64945131) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cyclopropyl-1,4-diazepane.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cyclopropyl-1,4-diazepane?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cyclopropyl-1,4-diazepane is FC(F)(F)c1cc(N2CCCNC(C3CC3)C2)ccc1Cl.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cyclopropyl-1,4-diazepane?
The InChIKey is MMBAXSFGEIRAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF3N2/c16-13-5-4-11(8-12(13)15(17,18)19)21-7-1-6-20-14(9-21)10-2-3-10/h4-5,8,10,14,20H,1-3,6-7,9H2.
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cyclopropyl-1,4-diazepane?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cyclopropyl-1,4-diazepane has a molecular weight of 318.77 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cyclopropyl-1,4-diazepane is sourced from PubChem (CID 64945131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).