(3-aminophenyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride

C14H20Cl2F3N3O — CID 119844309

IUPAC(3-aminophenyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride
SMILESCl.Cl.Nc1cccc(C(=O)N2CCCN(CC(F)(F)F)CC2)c1
InChIInChI=1S/C14H18F3N3O.2ClH/c15-14(16,17)10-19-5-2-6-20(8-7-19)13(21)11-3-1-4-12(18)9-11;;/h1,3-4,9H,2,5-8,10,18H2;2*1H
InChIKeyTWAOKCLJGVFTQE-UHFFFAOYSA-N
MW374.23 g/mol
LogP2.82
Rot. Bonds2

About (3-aminophenyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride

(3-aminophenyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride (PubChem CID 119844309) has the molecular formula C14H20Cl2F3N3O and a molecular weight of 374.23 g/mol. Its IUPAC name is (3-aminophenyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(3-aminophenyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride
PubChem CID119844309
Molecular FormulaC14H20Cl2F3N3O
Molecular Weight374.23 g/mol
Exact Mass373.09
IUPAC Name(3-aminophenyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride
SMILESCl.Cl.Nc1cccc(C(=O)N2CCCN(CC(F)(F)F)CC2)c1
InChIInChI=1S/C14H18F3N3O.2ClH/c15-14(16,17)10-19-5-2-6-20(8-7-19)13(21)11-3-1-4-12(18)9-11;;/h1,3-4,9H,2,5-8,10,18H2;2*1H
InChIKeyTWAOKCLJGVFTQE-UHFFFAOYSA-N
XLogP2.82
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-aminophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 119838903
(3-aminophenyl)-(azocan-1-yl)methanone;hydrochloride
CID 119676424
(3-aminophenyl)-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119747861
(3-aminophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43501278
(3-aminophenyl)-(4-benzylpiperazin-1-yl)methanone;dihydrochloride
CID 119826758
(3-aminophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 19842351
[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
CID 55685218
1-[4-(3-aminobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 119708838
3-amino-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one;dihydrochloride
CID 119844331
4-(3-aminobenzoyl)-N-ethyl-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 91660697
1-[4-(3-aminobenzoyl)piperazin-1-yl]-2-methylpropan-1-one;hydrochloride
CID 119686678
(3-aminophenyl)-(4,4-dimethylazepan-1-yl)methanone;hydrochloride
CID 119803719

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride?
The IUPAC name of (3-aminophenyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride (CID 119844309) is (3-aminophenyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride.
What is the SMILES notation for (3-aminophenyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride?
The canonical SMILES for (3-aminophenyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride is Cl.Cl.Nc1cccc(C(=O)N2CCCN(CC(F)(F)F)CC2)c1.
What is the InChIKey of (3-aminophenyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride?
The InChIKey is TWAOKCLJGVFTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O.2ClH/c15-14(16,17)10-19-5-2-6-20(8-7-19)13(21)11-3-1-4-12(18)9-11;;/h1,3-4,9H,2,5-8,10,18H2;2*1H.
What are the key properties of (3-aminophenyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride?
(3-aminophenyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride has a molecular weight of 374.23 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119844309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).