1-tert-butyl-3,3-difluoro-4-(2-pyrrolidin-1-ylpropyl)azepane

C17H32F2N2 — CID 135275105

IUPAC1-tert-butyl-3,3-difluoro-4-(2-pyrrolidin-1-ylpropyl)azepane
SMILESCC(CC1CCCN(C(C)(C)C)CC1(F)F)N1CCCC1
InChIInChI=1S/C17H32F2N2/c1-14(20-9-5-6-10-20)12-15-8-7-11-21(16(2,3)4)13-17(15,18)19/h14-15H,5-13H2,1-4H3
InChIKeyFQNFDRLFGDCCSB-UHFFFAOYSA-N
MW302.45 g/mol
LogP4.01
Rot. Bonds3

About 1-tert-butyl-3,3-difluoro-4-(2-pyrrolidin-1-ylpropyl)azepane

1-tert-butyl-3,3-difluoro-4-(2-pyrrolidin-1-ylpropyl)azepane (PubChem CID 135275105) has the molecular formula C17H32F2N2 and a molecular weight of 302.45 g/mol. Its IUPAC name is 1-tert-butyl-3,3-difluoro-4-(2-pyrrolidin-1-ylpropyl)azepane.

Molecular Properties

Compound Name1-tert-butyl-3,3-difluoro-4-(2-pyrrolidin-1-ylpropyl)azepane
PubChem CID135275105
Molecular FormulaC17H32F2N2
Molecular Weight302.45 g/mol
Exact Mass302.25
IUPAC Name1-tert-butyl-3,3-difluoro-4-(2-pyrrolidin-1-ylpropyl)azepane
SMILESCC(CC1CCCN(C(C)(C)C)CC1(F)F)N1CCCC1
InChIInChI=1S/C17H32F2N2/c1-14(20-9-5-6-10-20)12-15-8-7-11-21(16(2,3)4)13-17(15,18)19/h14-15H,5-13H2,1-4H3
InChIKeyFQNFDRLFGDCCSB-UHFFFAOYSA-N
XLogP4.01
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-tert-butyl-3,3-difluoropyrrolidine;1-tert-butylpyrrolidine
CID 157050293
1-tert-butyl-3,3-difluoro-4-methoxypiperidine
CID 146520406
4-tert-butyl-2-(2-piperidin-1-ylpropyl)morpholine
CID 167073041
5-tert-butyl-5-azaspiro[2.5]octan-8-amine
CID 160902227
1-tert-butyl-3-(2-methylpropyl)piperidine
CID 170069578
1-tert-butylpiperidine;1-tert-butylpyrrolidine;ethane
CID 160950375
1-tert-butyl-3-(2,3,3-trimethylbutyl)piperidine
CID 176842011
(4S)-1-butan-2-yl-4-ethyl-3,3-difluoropiperidine
CID 176933645
4-(2-pyrrolidin-1-ylpropyl)piperidine
CID 105450292
1,4-ditert-butyl-3,3,5,5-tetrafluoropiperidine
CID 177072830
1-(4,4-dimethylpentan-2-yl)azepane
CID 130352451
(4S)-4-ethyl-3,3-difluoro-1-propan-2-ylpiperidine
CID 157352955

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3,3-difluoro-4-(2-pyrrolidin-1-ylpropyl)azepane?
The IUPAC name of 1-tert-butyl-3,3-difluoro-4-(2-pyrrolidin-1-ylpropyl)azepane (CID 135275105) is 1-tert-butyl-3,3-difluoro-4-(2-pyrrolidin-1-ylpropyl)azepane.
What is the SMILES notation for 1-tert-butyl-3,3-difluoro-4-(2-pyrrolidin-1-ylpropyl)azepane?
The canonical SMILES for 1-tert-butyl-3,3-difluoro-4-(2-pyrrolidin-1-ylpropyl)azepane is CC(CC1CCCN(C(C)(C)C)CC1(F)F)N1CCCC1.
What is the InChIKey of 1-tert-butyl-3,3-difluoro-4-(2-pyrrolidin-1-ylpropyl)azepane?
The InChIKey is FQNFDRLFGDCCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32F2N2/c1-14(20-9-5-6-10-20)12-15-8-7-11-21(16(2,3)4)13-17(15,18)19/h14-15H,5-13H2,1-4H3.
What are the key properties of 1-tert-butyl-3,3-difluoro-4-(2-pyrrolidin-1-ylpropyl)azepane?
1-tert-butyl-3,3-difluoro-4-(2-pyrrolidin-1-ylpropyl)azepane has a molecular weight of 302.45 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3,3-difluoro-4-(2-pyrrolidin-1-ylpropyl)azepane is sourced from PubChem (CID 135275105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).