1-[(2-chloro-4-fluorophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane

C16H24ClFN2 — CID 64871241

IUPAC1-[(2-chloro-4-fluorophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane
SMILESCCC1(C)CN(Cc2ccc(F)cc2Cl)C(C)CCN1
InChIInChI=1S/C16H24ClFN2/c1-4-16(3)11-20(12(2)7-8-19-16)10-13-5-6-14(18)9-15(13)17/h5-6,9,12,19H,4,7-8,10-11H2,1-3H3
InChIKeySMUHCVQPIPNOCU-UHFFFAOYSA-N
MW298.83 g/mol
LogP3.83
Rot. Bonds3

About 1-[(2-chloro-4-fluorophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane

1-[(2-chloro-4-fluorophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane (PubChem CID 64871241) has the molecular formula C16H24ClFN2 and a molecular weight of 298.83 g/mol. Its IUPAC name is 1-[(2-chloro-4-fluorophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(2-chloro-4-fluorophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane
PubChem CID64871241
Molecular FormulaC16H24ClFN2
Molecular Weight298.83 g/mol
Exact Mass298.16
IUPAC Name1-[(2-chloro-4-fluorophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane
SMILESCCC1(C)CN(Cc2ccc(F)cc2Cl)C(C)CCN1
InChIInChI=1S/C16H24ClFN2/c1-4-16(3)11-20(12(2)7-8-19-16)10-13-5-6-14(18)9-15(13)17/h5-6,9,12,19H,4,7-8,10-11H2,1-3H3
InChIKeySMUHCVQPIPNOCU-UHFFFAOYSA-N
XLogP3.83
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.83
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane?
The IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane (CID 64871241) is 1-[(2-chloro-4-fluorophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane.
What is the SMILES notation for 1-[(2-chloro-4-fluorophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane?
The canonical SMILES for 1-[(2-chloro-4-fluorophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane is CCC1(C)CN(Cc2ccc(F)cc2Cl)C(C)CCN1.
What is the InChIKey of 1-[(2-chloro-4-fluorophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane?
The InChIKey is SMUHCVQPIPNOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClFN2/c1-4-16(3)11-20(12(2)7-8-19-16)10-13-5-6-14(18)9-15(13)17/h5-6,9,12,19H,4,7-8,10-11H2,1-3H3.
What are the key properties of 1-[(2-chloro-4-fluorophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane?
1-[(2-chloro-4-fluorophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane has a molecular weight of 298.83 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-fluorophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane is sourced from PubChem (CID 64871241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).