1-[(3,4-difluorophenyl)methyl]-3-ethyl-7-methyl-1,4-diazepane

C15H22F2N2 — CID 82924524

IUPAC1-[(3,4-difluorophenyl)methyl]-3-ethyl-7-methyl-1,4-diazepane
SMILESCCC1CN(Cc2ccc(F)c(F)c2)C(C)CCN1
InChIInChI=1S/C15H22F2N2/c1-3-13-10-19(11(2)6-7-18-13)9-12-4-5-14(16)15(17)8-12/h4-5,8,11,13,18H,3,6-7,9-10H2,1-2H3
InChIKeyYUPGVMPMKGAKDE-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.93
Rot. Bonds3

About 1-[(3,4-difluorophenyl)methyl]-3-ethyl-7-methyl-1,4-diazepane

1-[(3,4-difluorophenyl)methyl]-3-ethyl-7-methyl-1,4-diazepane (PubChem CID 82924524) has the molecular formula C15H22F2N2 and a molecular weight of 268.35 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-3-ethyl-7-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-3-ethyl-7-methyl-1,4-diazepane
PubChem CID82924524
Molecular FormulaC15H22F2N2
Molecular Weight268.35 g/mol
Exact Mass268.18
IUPAC Name1-[(3,4-difluorophenyl)methyl]-3-ethyl-7-methyl-1,4-diazepane
SMILESCCC1CN(Cc2ccc(F)c(F)c2)C(C)CCN1
InChIInChI=1S/C15H22F2N2/c1-3-13-10-19(11(2)6-7-18-13)9-12-4-5-14(16)15(17)8-12/h4-5,8,11,13,18H,3,6-7,9-10H2,1-2H3
InChIKeyYUPGVMPMKGAKDE-UHFFFAOYSA-N
XLogP2.93
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethyl-7-methyl-1-[(4-methylphenyl)methyl]-1,4-diazepane
CID 64869255
3-butan-2-yl-1-[(3,4-difluorophenyl)methyl]-7-methyl-1,4-diazepane
CID 82926547
1-[(3-bromo-4-fluorophenyl)methyl]-7-methyl-3-propyl-1,4-diazepane
CID 64869413
2-cyclopropyl-1-[(3,4-difluorophenyl)methyl]-5-ethylpiperazine
CID 82924639
3-ethyl-7-methyl-1-[(4-propan-2-ylphenyl)methyl]-1,4-diazepane
CID 64869642
(2S,5R)-1-[(3,4-difluorophenyl)methyl]-2,5-dimethylpiperazine;hydrochloride
CID 162420385
1-[(4-chlorophenyl)methyl]-7-methyl-3-(2-methylpropyl)-1,4-diazepane
CID 64869987
1-[(3,4-difluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084101
1-benzyl-7-methyl-3-propyl-1,4-diazepane
CID 64869815
1-[(3,4-difluorophenyl)methyl]-2,5-diethyl-2-methylpiperazine
CID 82925269
1-[(2,6-difluorophenyl)methyl]-7-methyl-3-propyl-1,4-diazepane
CID 114934653
1-[(4-ethylphenyl)methyl]-3,7-dimethyl-1,4-diazepane
CID 64869776

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-3-ethyl-7-methyl-1,4-diazepane?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-3-ethyl-7-methyl-1,4-diazepane (CID 82924524) is 1-[(3,4-difluorophenyl)methyl]-3-ethyl-7-methyl-1,4-diazepane.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-3-ethyl-7-methyl-1,4-diazepane?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-3-ethyl-7-methyl-1,4-diazepane is CCC1CN(Cc2ccc(F)c(F)c2)C(C)CCN1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-3-ethyl-7-methyl-1,4-diazepane?
The InChIKey is YUPGVMPMKGAKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2N2/c1-3-13-10-19(11(2)6-7-18-13)9-12-4-5-14(16)15(17)8-12/h4-5,8,11,13,18H,3,6-7,9-10H2,1-2H3.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-3-ethyl-7-methyl-1,4-diazepane?
1-[(3,4-difluorophenyl)methyl]-3-ethyl-7-methyl-1,4-diazepane has a molecular weight of 268.35 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-3-ethyl-7-methyl-1,4-diazepane is sourced from PubChem (CID 82924524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).