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

C14H20ClFN2 — CID 102862804

IUPAC1-[(3-chloro-2-fluorophenyl)methyl]-3,7-dimethyl-1,4-diazepane
SMILESCC1CN(Cc2cccc(Cl)c2F)C(C)CCN1
InChIInChI=1S/C14H20ClFN2/c1-10-8-18(11(2)6-7-17-10)9-12-4-3-5-13(15)14(12)16/h3-5,10-11,17H,6-9H2,1-2H3
InChIKeyXLMGLBFHNXJLNV-UHFFFAOYSA-N
MW270.78 g/mol
LogP3.05
Rot. Bonds2

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

1-[(3-chloro-2-fluorophenyl)methyl]-3,7-dimethyl-1,4-diazepane (PubChem CID 102862804) has the molecular formula C14H20ClFN2 and a molecular weight of 270.78 g/mol. Its IUPAC name is 1-[(3-chloro-2-fluorophenyl)methyl]-3,7-dimethyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(3-chloro-2-fluorophenyl)methyl]-3,7-dimethyl-1,4-diazepane
PubChem CID102862804
Molecular FormulaC14H20ClFN2
Molecular Weight270.78 g/mol
Exact Mass270.13
IUPAC Name1-[(3-chloro-2-fluorophenyl)methyl]-3,7-dimethyl-1,4-diazepane
SMILESCC1CN(Cc2cccc(Cl)c2F)C(C)CCN1
InChIInChI=1S/C14H20ClFN2/c1-10-8-18(11(2)6-7-17-10)9-12-4-3-5-13(15)14(12)16/h3-5,10-11,17H,6-9H2,1-2H3
InChIKeyXLMGLBFHNXJLNV-UHFFFAOYSA-N
XLogP3.05
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.78
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperazine
CID 103885963
(2S)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperazine
CID 95212246
1-[(2,3-dichlorophenyl)methyl]-2,5-dimethylpiperazine
CID 64979055
1-[(3-chloro-2-fluorophenyl)methyl]-2,2-diethyl-5-methylpiperazine
CID 102862439
[4-[(3-chloro-2-fluorophenyl)methyl]-5-methylmorpholin-2-yl]methanol
CID 86781915
1-[(3-chloro-2-fluorophenyl)methyl]-2,5,5-trimethylpiperazine
CID 102862477
1-[(4-ethylphenyl)methyl]-3,7-dimethyl-1,4-diazepane
CID 64869776
1-[2-(3-chloro-2-fluorophenyl)ethyl]-2-methylpiperidin-4-ol
CID 155302706
(4aS,7aS)-6-[(3-chloro-2-fluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103887157
3,7-dimethyl-1-(pyridin-4-ylmethyl)-1,4-diazepane
CID 64870371
2-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine
CID 114489582
1-[(5-chlorothiophen-2-yl)methyl]-3,7-dimethyl-1,4-diazepane
CID 64870175

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-3,7-dimethyl-1,4-diazepane?
The IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-3,7-dimethyl-1,4-diazepane (CID 102862804) is 1-[(3-chloro-2-fluorophenyl)methyl]-3,7-dimethyl-1,4-diazepane.
What is the SMILES notation for 1-[(3-chloro-2-fluorophenyl)methyl]-3,7-dimethyl-1,4-diazepane?
The canonical SMILES for 1-[(3-chloro-2-fluorophenyl)methyl]-3,7-dimethyl-1,4-diazepane is CC1CN(Cc2cccc(Cl)c2F)C(C)CCN1.
What is the InChIKey of 1-[(3-chloro-2-fluorophenyl)methyl]-3,7-dimethyl-1,4-diazepane?
The InChIKey is XLMGLBFHNXJLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFN2/c1-10-8-18(11(2)6-7-17-10)9-12-4-3-5-13(15)14(12)16/h3-5,10-11,17H,6-9H2,1-2H3.
What are the key properties of 1-[(3-chloro-2-fluorophenyl)methyl]-3,7-dimethyl-1,4-diazepane?
1-[(3-chloro-2-fluorophenyl)methyl]-3,7-dimethyl-1,4-diazepane has a molecular weight of 270.78 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-2-fluorophenyl)methyl]-3,7-dimethyl-1,4-diazepane is sourced from PubChem (CID 102862804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).