7-tert-butyl-2-(1-fluoroethyl)-1-propan-2-yl-1,4-diazepane

C14H29FN2 — CID 175612288

IUPAC7-tert-butyl-2-(1-fluoroethyl)-1-propan-2-yl-1,4-diazepane
SMILESCC(F)C1CNCCC(C(C)(C)C)N1C(C)C
InChIInChI=1S/C14H29FN2/c1-10(2)17-12(11(3)15)9-16-8-7-13(17)14(4,5)6/h10-13,16H,7-9H2,1-6H3
InChIKeyNVBVUUHUKPAYFT-UHFFFAOYSA-N
MW244.40 g/mol
LogP2.83
Rot. Bonds2

About 7-tert-butyl-2-(1-fluoroethyl)-1-propan-2-yl-1,4-diazepane

7-tert-butyl-2-(1-fluoroethyl)-1-propan-2-yl-1,4-diazepane (PubChem CID 175612288) has the molecular formula C14H29FN2 and a molecular weight of 244.40 g/mol. Its IUPAC name is 7-tert-butyl-2-(1-fluoroethyl)-1-propan-2-yl-1,4-diazepane.

Molecular Properties

Compound Name7-tert-butyl-2-(1-fluoroethyl)-1-propan-2-yl-1,4-diazepane
PubChem CID175612288
Molecular FormulaC14H29FN2
Molecular Weight244.40 g/mol
Exact Mass244.23
IUPAC Name7-tert-butyl-2-(1-fluoroethyl)-1-propan-2-yl-1,4-diazepane
SMILESCC(F)C1CNCCC(C(C)(C)C)N1C(C)C
InChIInChI=1S/C14H29FN2/c1-10(2)17-12(11(3)15)9-16-8-7-13(17)14(4,5)6/h10-13,16H,7-9H2,1-6H3
InChIKeyNVBVUUHUKPAYFT-UHFFFAOYSA-N
XLogP2.83
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2-(1-fluoroethyl)-1-propan-2-yl-1,4-diazepane?
The IUPAC name of 7-tert-butyl-2-(1-fluoroethyl)-1-propan-2-yl-1,4-diazepane (CID 175612288) is 7-tert-butyl-2-(1-fluoroethyl)-1-propan-2-yl-1,4-diazepane.
What is the SMILES notation for 7-tert-butyl-2-(1-fluoroethyl)-1-propan-2-yl-1,4-diazepane?
The canonical SMILES for 7-tert-butyl-2-(1-fluoroethyl)-1-propan-2-yl-1,4-diazepane is CC(F)C1CNCCC(C(C)(C)C)N1C(C)C.
What is the InChIKey of 7-tert-butyl-2-(1-fluoroethyl)-1-propan-2-yl-1,4-diazepane?
The InChIKey is NVBVUUHUKPAYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29FN2/c1-10(2)17-12(11(3)15)9-16-8-7-13(17)14(4,5)6/h10-13,16H,7-9H2,1-6H3.
What are the key properties of 7-tert-butyl-2-(1-fluoroethyl)-1-propan-2-yl-1,4-diazepane?
7-tert-butyl-2-(1-fluoroethyl)-1-propan-2-yl-1,4-diazepane has a molecular weight of 244.40 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2-(1-fluoroethyl)-1-propan-2-yl-1,4-diazepane is sourced from PubChem (CID 175612288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).