1-[(2,3-dichloro-4-fluorophenyl)methyl]-1,4-diazepane

C12H15Cl2FN2 — CID 120834339

IUPAC1-[(2,3-dichloro-4-fluorophenyl)methyl]-1,4-diazepane
SMILESFc1ccc(CN2CCCNCC2)c(Cl)c1Cl
InChIInChI=1S/C12H15Cl2FN2/c13-11-9(2-3-10(15)12(11)14)8-17-6-1-4-16-5-7-17/h2-3,16H,1,4-8H2
InChIKeyFTRQOMMRNRTFNI-UHFFFAOYSA-N
MW277.17 g/mol
LogP2.93
Rot. Bonds2

About 1-[(2,3-dichloro-4-fluorophenyl)methyl]-1,4-diazepane

1-[(2,3-dichloro-4-fluorophenyl)methyl]-1,4-diazepane (PubChem CID 120834339) has the molecular formula C12H15Cl2FN2 and a molecular weight of 277.17 g/mol. Its IUPAC name is 1-[(2,3-dichloro-4-fluorophenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(2,3-dichloro-4-fluorophenyl)methyl]-1,4-diazepane
PubChem CID120834339
Molecular FormulaC12H15Cl2FN2
Molecular Weight277.17 g/mol
Exact Mass276.06
IUPAC Name1-[(2,3-dichloro-4-fluorophenyl)methyl]-1,4-diazepane
SMILESFc1ccc(CN2CCCNCC2)c(Cl)c1Cl
InChIInChI=1S/C12H15Cl2FN2/c13-11-9(2-3-10(15)12(11)14)8-17-6-1-4-16-5-7-17/h2-3,16H,1,4-8H2
InChIKeyFTRQOMMRNRTFNI-UHFFFAOYSA-N
XLogP2.93
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.17
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[(4-chlorophenyl)methyl]-1,4-diazepane
CID 15634377
1-[(2-fluorophenyl)methyl]-1,4-diazepane;hydrate;dihydrochloride
CID 47000648
(3R)-1-[(2,3-dichloro-4-fluorophenyl)methyl]-3-methylpiperazine;hydrochloride
CID 120845594
1-[(4-chloro-2-nitrophenyl)methyl]-1,4-diazepane
CID 62100052
1-[(2,3-dichloro-4-fluorophenyl)methyl]piperidin-4-amine
CID 120834490
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,4-diazepane
CID 43162436
4-(1,4-diazepan-1-ylmethyl)benzene-1,3-diol
CID 61057832
1-[(2-chloro-6-fluorophenyl)methyl]-1,5-diazocane
CID 95049087
1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 12979841
1-[(4,5-dichlorothiophen-3-yl)methyl]-1,4-diazepane;hydrochloride
CID 120834380
1-[(3,5-dichlorophenyl)methyl]-1,4-diazepane
CID 61058216
1-[(2-chloro-3-pyridinyl)methyl]-1,4-diazepane
CID 62471077

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dichloro-4-fluorophenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(2,3-dichloro-4-fluorophenyl)methyl]-1,4-diazepane (CID 120834339) is 1-[(2,3-dichloro-4-fluorophenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(2,3-dichloro-4-fluorophenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(2,3-dichloro-4-fluorophenyl)methyl]-1,4-diazepane is Fc1ccc(CN2CCCNCC2)c(Cl)c1Cl.
What is the InChIKey of 1-[(2,3-dichloro-4-fluorophenyl)methyl]-1,4-diazepane?
The InChIKey is FTRQOMMRNRTFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2FN2/c13-11-9(2-3-10(15)12(11)14)8-17-6-1-4-16-5-7-17/h2-3,16H,1,4-8H2.
What are the key properties of 1-[(2,3-dichloro-4-fluorophenyl)methyl]-1,4-diazepane?
1-[(2,3-dichloro-4-fluorophenyl)methyl]-1,4-diazepane has a molecular weight of 277.17 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dichloro-4-fluorophenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 120834339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).