N-(3,5-dichloro-4-fluorophenyl)azepan-4-amine

C12H15Cl2FN2 — CID 107572825

IUPACN-(3,5-dichloro-4-fluorophenyl)azepan-4-amine
SMILESFc1c(Cl)cc(NC2CCCNCC2)cc1Cl
InChIInChI=1S/C12H15Cl2FN2/c13-10-6-9(7-11(14)12(10)15)17-8-2-1-4-16-5-3-8/h6-8,16-17H,1-5H2
InChIKeyOWWVACAQNFZCBH-UHFFFAOYSA-N
MW277.17 g/mol
LogP3.69
Rot. Bonds2

About N-(3,5-dichloro-4-fluorophenyl)azepan-4-amine

N-(3,5-dichloro-4-fluorophenyl)azepan-4-amine (PubChem CID 107572825) has the molecular formula C12H15Cl2FN2 and a molecular weight of 277.17 g/mol. Its IUPAC name is N-(3,5-dichloro-4-fluorophenyl)azepan-4-amine.

Molecular Properties

Compound NameN-(3,5-dichloro-4-fluorophenyl)azepan-4-amine
PubChem CID107572825
Molecular FormulaC12H15Cl2FN2
Molecular Weight277.17 g/mol
Exact Mass276.06
IUPAC NameN-(3,5-dichloro-4-fluorophenyl)azepan-4-amine
SMILESFc1c(Cl)cc(NC2CCCNCC2)cc1Cl
InChIInChI=1S/C12H15Cl2FN2/c13-10-6-9(7-11(14)12(10)15)17-8-2-1-4-16-5-3-8/h6-8,16-17H,1-5H2
InChIKeyOWWVACAQNFZCBH-UHFFFAOYSA-N
XLogP3.69
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.17
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3,5-dichloro-4-fluorophenyl)-4-methylcycloheptan-1-amine
CID 107572556
N-(3-chlorophenyl)azepan-4-amine
CID 105482710
4-(3,5-dichloro-4-fluoroanilino)cyclohexan-1-ol
CID 107572751
3,5-dichloro-4-fluoro-N-(4-methylcyclohexyl)aniline
CID 107572849
4-(azepan-4-ylamino)-2-chlorobenzamide
CID 103981405
2-chloro-4-N-piperidin-4-ylbenzene-1,4-diamine
CID 89025318
5-(azepan-4-ylamino)benzene-1,3-dicarboxamide
CID 103980762
N-(3,4,5-trimethoxyphenyl)azepan-4-amine
CID 103980388
N-(5-bromo-3-chloro-2-pyridinyl)azepan-4-amine
CID 107173501
N-(3-propan-2-ylphenyl)azepan-4-amine
CID 113361401
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)azepan-4-amine
CID 103981021
2,6-dichloro-4-(cyclobutylamino)phenol
CID 107679292

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichloro-4-fluorophenyl)azepan-4-amine?
The IUPAC name of N-(3,5-dichloro-4-fluorophenyl)azepan-4-amine (CID 107572825) is N-(3,5-dichloro-4-fluorophenyl)azepan-4-amine.
What is the SMILES notation for N-(3,5-dichloro-4-fluorophenyl)azepan-4-amine?
The canonical SMILES for N-(3,5-dichloro-4-fluorophenyl)azepan-4-amine is Fc1c(Cl)cc(NC2CCCNCC2)cc1Cl.
What is the InChIKey of N-(3,5-dichloro-4-fluorophenyl)azepan-4-amine?
The InChIKey is OWWVACAQNFZCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2FN2/c13-10-6-9(7-11(14)12(10)15)17-8-2-1-4-16-5-3-8/h6-8,16-17H,1-5H2.
What are the key properties of N-(3,5-dichloro-4-fluorophenyl)azepan-4-amine?
N-(3,5-dichloro-4-fluorophenyl)azepan-4-amine has a molecular weight of 277.17 g/mol, XLogP of 3.69, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichloro-4-fluorophenyl)azepan-4-amine is sourced from PubChem (CID 107572825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).