1-(2,2-difluoro-2-phenylethyl)-3-ethyl-1,4-diazepane

C15H22F2N2 — CID 116790827

IUPAC1-(2,2-difluoro-2-phenylethyl)-3-ethyl-1,4-diazepane
SMILESCCC1CN(CC(F)(F)c2ccccc2)CCCN1
InChIInChI=1S/C15H22F2N2/c1-2-14-11-19(10-6-9-18-14)12-15(16,17)13-7-4-3-5-8-13/h3-5,7-8,14,18H,2,6,9-12H2,1H3
InChIKeySMEFLLXRYBVVDU-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.85
Rot. Bonds4

About 1-(2,2-difluoro-2-phenylethyl)-3-ethyl-1,4-diazepane

1-(2,2-difluoro-2-phenylethyl)-3-ethyl-1,4-diazepane (PubChem CID 116790827) has the molecular formula C15H22F2N2 and a molecular weight of 268.35 g/mol. Its IUPAC name is 1-(2,2-difluoro-2-phenylethyl)-3-ethyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2,2-difluoro-2-phenylethyl)-3-ethyl-1,4-diazepane
PubChem CID116790827
Molecular FormulaC15H22F2N2
Molecular Weight268.35 g/mol
Exact Mass268.18
IUPAC Name1-(2,2-difluoro-2-phenylethyl)-3-ethyl-1,4-diazepane
SMILESCCC1CN(CC(F)(F)c2ccccc2)CCCN1
InChIInChI=1S/C15H22F2N2/c1-2-14-11-19(10-6-9-18-14)12-15(16,17)13-7-4-3-5-8-13/h3-5,7-8,14,18H,2,6,9-12H2,1H3
InChIKeySMEFLLXRYBVVDU-UHFFFAOYSA-N
XLogP2.85
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,2-difluoro-2-phenylethyl)-3-propyl-1,4-diazepane
CID 116790823
1-(2,2-difluoro-2-phenylethyl)-3-pyrrolidin-2-ylpiperidine
CID 116790034
3-tert-butyl-1-(2,2-difluoro-2-phenylethyl)piperazine
CID 116790757
3-ethyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane
CID 64870707
1-(2,2-difluoro-2-phenylethyl)piperidine
CID 70652192
3-ethyl-1-[(4-fluorophenyl)methyl]-1,4-diazepane
CID 64870904
(3R)-1-benzyl-3-ethylpiperazine
CID 45356982
3-ethyl-1-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepane
CID 64950792
3-ethyl-1-(2-fluorophenyl)-1,4-diazepane
CID 64942718
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-ethyl-1,4-diazepane
CID 79224356
3-ethyl-1-[(3-methylphenyl)methyl]-1,4-diazepane
CID 64871903
N-[[1-(2,2-difluoro-2-phenylethyl)piperidin-3-yl]methyl]propan-2-amine
CID 116789672

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-2-phenylethyl)-3-ethyl-1,4-diazepane?
The IUPAC name of 1-(2,2-difluoro-2-phenylethyl)-3-ethyl-1,4-diazepane (CID 116790827) is 1-(2,2-difluoro-2-phenylethyl)-3-ethyl-1,4-diazepane.
What is the SMILES notation for 1-(2,2-difluoro-2-phenylethyl)-3-ethyl-1,4-diazepane?
The canonical SMILES for 1-(2,2-difluoro-2-phenylethyl)-3-ethyl-1,4-diazepane is CCC1CN(CC(F)(F)c2ccccc2)CCCN1.
What is the InChIKey of 1-(2,2-difluoro-2-phenylethyl)-3-ethyl-1,4-diazepane?
The InChIKey is SMEFLLXRYBVVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2N2/c1-2-14-11-19(10-6-9-18-14)12-15(16,17)13-7-4-3-5-8-13/h3-5,7-8,14,18H,2,6,9-12H2,1H3.
What are the key properties of 1-(2,2-difluoro-2-phenylethyl)-3-ethyl-1,4-diazepane?
1-(2,2-difluoro-2-phenylethyl)-3-ethyl-1,4-diazepane has a molecular weight of 268.35 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-2-phenylethyl)-3-ethyl-1,4-diazepane is sourced from PubChem (CID 116790827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).