1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,4-diazepane

C13H17ClF2N2O — CID 43162436

IUPAC1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,4-diazepane
SMILESFC(F)Oc1ccc(Cl)cc1CN1CCCNCC1
InChIInChI=1S/C13H17ClF2N2O/c14-11-2-3-12(19-13(15)16)10(8-11)9-18-6-1-4-17-5-7-18/h2-3,8,13,17H,1,4-7,9H2
InChIKeyWIEFVHJBQGBFNM-UHFFFAOYSA-N
MW290.74 g/mol
LogP2.74
Rot. Bonds4

About 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,4-diazepane

1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,4-diazepane (PubChem CID 43162436) has the molecular formula C13H17ClF2N2O and a molecular weight of 290.74 g/mol. Its IUPAC name is 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,4-diazepane
PubChem CID43162436
Molecular FormulaC13H17ClF2N2O
Molecular Weight290.74 g/mol
Exact Mass290.10
IUPAC Name1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,4-diazepane
SMILESFC(F)Oc1ccc(Cl)cc1CN1CCCNCC1
InChIInChI=1S/C13H17ClF2N2O/c14-11-2-3-12(19-13(15)16)10(8-11)9-18-6-1-4-17-5-7-18/h2-3,8,13,17H,1,4-7,9H2
InChIKeyWIEFVHJBQGBFNM-UHFFFAOYSA-N
XLogP2.74
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.74
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanol
CID 60669791
[1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]methanol
CID 60670160
1-[[5-chloro-2-(difluoromethyl)phenyl]methyl]piperazine
CID 117406204
(9aS)-2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 124839827
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-methylpiperidin-3-amine;hydrochloride
CID 119920229
1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]piperazine
CID 117450901
1-[(2,3-dichloro-4-fluorophenyl)methyl]-1,4-diazepane
CID 120834339
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]pyrrolidin-3-amine;hydrochloride
CID 119917695
1-[1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119914801
1-[(4-chlorophenyl)methyl]-1,4-diazepane
CID 15634377
1-[[4-(difluoromethoxy)-2-fluorophenyl]methyl]piperazine
CID 118310188
1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 167531096

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,4-diazepane?
The IUPAC name of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,4-diazepane (CID 43162436) is 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,4-diazepane?
The canonical SMILES for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,4-diazepane is FC(F)Oc1ccc(Cl)cc1CN1CCCNCC1.
What is the InChIKey of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,4-diazepane?
The InChIKey is WIEFVHJBQGBFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF2N2O/c14-11-2-3-12(19-13(15)16)10(8-11)9-18-6-1-4-17-5-7-18/h2-3,8,13,17H,1,4-7,9H2.
What are the key properties of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,4-diazepane?
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,4-diazepane has a molecular weight of 290.74 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,4-diazepane is sourced from PubChem (CID 43162436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).