3-butan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,4-diazepane

C16H23F3N2 — CID 64940918

IUPAC3-butan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,4-diazepane
SMILESCCC(C)C1CN(c2ccc(C(F)(F)F)cc2)CCCN1
InChIInChI=1S/C16H23F3N2/c1-3-12(2)15-11-21(10-4-9-20-15)14-7-5-13(6-8-14)16(17,18)19/h5-8,12,15,20H,3-4,9-11H2,1-2H3
InChIKeyOUAQSWHXPYOWPN-UHFFFAOYSA-N
MW300.37 g/mol
LogP3.92
Rot. Bonds3

About 3-butan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,4-diazepane

3-butan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,4-diazepane (PubChem CID 64940918) has the molecular formula C16H23F3N2 and a molecular weight of 300.37 g/mol. Its IUPAC name is 3-butan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,4-diazepane.

Molecular Properties

Compound Name3-butan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,4-diazepane
PubChem CID64940918
Molecular FormulaC16H23F3N2
Molecular Weight300.37 g/mol
Exact Mass300.18
IUPAC Name3-butan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,4-diazepane
SMILESCCC(C)C1CN(c2ccc(C(F)(F)F)cc2)CCCN1
InChIInChI=1S/C16H23F3N2/c1-3-12(2)15-11-21(10-4-9-20-15)14-7-5-13(6-8-14)16(17,18)19/h5-8,12,15,20H,3-4,9-11H2,1-2H3
InChIKeyOUAQSWHXPYOWPN-UHFFFAOYSA-N
XLogP3.92
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]piperazine
CID 64925755
1-(4-bromo-3-chlorophenyl)-3-butan-2-yl-1,4-diazepane
CID 107617323
3-butan-2-yl-1-[4-chloro-3-(trifluoromethyl)phenyl]piperazine
CID 64923878
3-butan-2-yl-1-(2-fluorophenyl)-1,4-diazepane
CID 64942519
3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]-1,4-diazepane
CID 64941897
3-butan-2-yl-1-naphthalen-1-yl-1,4-diazepane
CID 64941881
1-(4-methylphenyl)-3-propan-2-yl-1,4-diazepane
CID 64943324
3-butan-2-yl-1-(2-methyl-3-pyridinyl)-1,4-diazepane
CID 79043090
1-(4-tert-butylphenyl)-3-(2-methylpropyl)-1,4-diazepane
CID 64941886
3-butan-2-yl-1-(3-fluoro-4-methoxyphenyl)piperazine
CID 64925235
3-butan-2-yl-1-(3,5-dichlorophenyl)piperazine
CID 64926057
3-butan-2-yl-1-(3,3,3-trifluoropropyl)-1,4-diazepane
CID 64858415

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,4-diazepane?
The IUPAC name of 3-butan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,4-diazepane (CID 64940918) is 3-butan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,4-diazepane.
What is the SMILES notation for 3-butan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,4-diazepane?
The canonical SMILES for 3-butan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,4-diazepane is CCC(C)C1CN(c2ccc(C(F)(F)F)cc2)CCCN1.
What is the InChIKey of 3-butan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,4-diazepane?
The InChIKey is OUAQSWHXPYOWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2/c1-3-12(2)15-11-21(10-4-9-20-15)14-7-5-13(6-8-14)16(17,18)19/h5-8,12,15,20H,3-4,9-11H2,1-2H3.
What are the key properties of 3-butan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,4-diazepane?
3-butan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,4-diazepane has a molecular weight of 300.37 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,4-diazepane is sourced from PubChem (CID 64940918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).