1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-propan-2-yl-1,4-diazepane

C14H19ClF3N3 — CID 94711385

IUPAC1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-propan-2-yl-1,4-diazepane
SMILESCC(C)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C14H19ClF3N3/c1-10(2)20-4-3-5-21(7-6-20)13-12(15)8-11(9-19-13)14(16,17)18/h8-10H,3-7H2,1-2H3
InChIKeyRCQJQJVQUQTCPX-UHFFFAOYSA-N
MW321.77 g/mol
LogP3.67
Rot. Bonds2

About 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-propan-2-yl-1,4-diazepane

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-propan-2-yl-1,4-diazepane (PubChem CID 94711385) has the molecular formula C14H19ClF3N3 and a molecular weight of 321.77 g/mol. Its IUPAC name is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-propan-2-yl-1,4-diazepane.

Molecular Properties

Compound Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-propan-2-yl-1,4-diazepane
PubChem CID94711385
Molecular FormulaC14H19ClF3N3
Molecular Weight321.77 g/mol
Exact Mass321.12
IUPAC Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-propan-2-yl-1,4-diazepane
SMILESCC(C)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C14H19ClF3N3/c1-10(2)20-4-3-5-21(7-6-20)13-12(15)8-11(9-19-13)14(16,17)18/h8-10H,3-7H2,1-2H3
InChIKeyRCQJQJVQUQTCPX-UHFFFAOYSA-N
XLogP3.67
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.77
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-propan-2-yl-1,4-diazepane?
The IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-propan-2-yl-1,4-diazepane (CID 94711385) is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-propan-2-yl-1,4-diazepane.
What is the SMILES notation for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-propan-2-yl-1,4-diazepane?
The canonical SMILES for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-propan-2-yl-1,4-diazepane is CC(C)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-propan-2-yl-1,4-diazepane?
The InChIKey is RCQJQJVQUQTCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClF3N3/c1-10(2)20-4-3-5-21(7-6-20)13-12(15)8-11(9-19-13)14(16,17)18/h8-10H,3-7H2,1-2H3.
What are the key properties of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-propan-2-yl-1,4-diazepane?
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-propan-2-yl-1,4-diazepane has a molecular weight of 321.77 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-propan-2-yl-1,4-diazepane is sourced from PubChem (CID 94711385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).