4-[(3-chloro-4-fluorophenyl)methyl]oxepan-4-amine

C13H17ClFNO — CID 103039274

IUPAC4-[(3-chloro-4-fluorophenyl)methyl]oxepan-4-amine
SMILESNC1(Cc2ccc(F)c(Cl)c2)CCCOCC1
InChIInChI=1S/C13H17ClFNO/c14-11-8-10(2-3-12(11)15)9-13(16)4-1-6-17-7-5-13/h2-3,8H,1,4-7,9,16H2
InChIKeyBHMXMRDNSZCZRP-UHFFFAOYSA-N
MW257.74 g/mol
LogP2.92
Rot. Bonds2

About 4-[(3-chloro-4-fluorophenyl)methyl]oxepan-4-amine

4-[(3-chloro-4-fluorophenyl)methyl]oxepan-4-amine (PubChem CID 103039274) has the molecular formula C13H17ClFNO and a molecular weight of 257.74 g/mol. Its IUPAC name is 4-[(3-chloro-4-fluorophenyl)methyl]oxepan-4-amine.

Molecular Properties

Compound Name4-[(3-chloro-4-fluorophenyl)methyl]oxepan-4-amine
PubChem CID103039274
Molecular FormulaC13H17ClFNO
Molecular Weight257.74 g/mol
Exact Mass257.10
IUPAC Name4-[(3-chloro-4-fluorophenyl)methyl]oxepan-4-amine
SMILESNC1(Cc2ccc(F)c(Cl)c2)CCCOCC1
InChIInChI=1S/C13H17ClFNO/c14-11-8-10(2-3-12(11)15)9-13(16)4-1-6-17-7-5-13/h2-3,8H,1,4-7,9,16H2
InChIKeyBHMXMRDNSZCZRP-UHFFFAOYSA-N
XLogP2.92
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-chloro-2-fluorophenyl)methyl]oxepan-4-amine
CID 114853535
4-(bromomethyl)-4-[(3-chloro-4-fluorophenyl)methyl]oxane
CID 103042052
3-[(3-chloro-4-fluorophenyl)methyl]oxan-3-ol
CID 103039030
4-[(2-chloro-4-fluorophenyl)methyl]oxepan-4-amine
CID 65081829
3-[(4-chlorophenyl)methyl]oxolan-3-amine
CID 65019655
1-[(3-chloro-4-fluorophenyl)methyl]cyclobutan-1-ol
CID 103039079
2-chloro-4-[[1-(chloromethyl)cyclobutyl]methyl]-1-fluorobenzene
CID 103042016
1-(1-aminocyclobutyl)-3-(3-chloro-4-fluorophenyl)propan-2-one
CID 103042612
4-[(2-chloro-4-fluorophenyl)methyl]oxan-4-amine
CID 63220505
4-[(5-chlorothiophen-2-yl)methyl]oxepan-4-amine
CID 65076621
4-[(2-chloro-5-fluorophenyl)methyl]oxan-4-amine
CID 102617544
[4-[(4-chloro-3-fluorophenyl)methyl]oxan-4-yl]methanamine
CID 107897457

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-fluorophenyl)methyl]oxepan-4-amine?
The IUPAC name of 4-[(3-chloro-4-fluorophenyl)methyl]oxepan-4-amine (CID 103039274) is 4-[(3-chloro-4-fluorophenyl)methyl]oxepan-4-amine.
What is the SMILES notation for 4-[(3-chloro-4-fluorophenyl)methyl]oxepan-4-amine?
The canonical SMILES for 4-[(3-chloro-4-fluorophenyl)methyl]oxepan-4-amine is NC1(Cc2ccc(F)c(Cl)c2)CCCOCC1.
What is the InChIKey of 4-[(3-chloro-4-fluorophenyl)methyl]oxepan-4-amine?
The InChIKey is BHMXMRDNSZCZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO/c14-11-8-10(2-3-12(11)15)9-13(16)4-1-6-17-7-5-13/h2-3,8H,1,4-7,9,16H2.
What are the key properties of 4-[(3-chloro-4-fluorophenyl)methyl]oxepan-4-amine?
4-[(3-chloro-4-fluorophenyl)methyl]oxepan-4-amine has a molecular weight of 257.74 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-fluorophenyl)methyl]oxepan-4-amine is sourced from PubChem (CID 103039274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).