4-[(4-chloro-2-fluorophenyl)methyl]oxepan-4-amine

C13H17ClFNO — CID 114853535

IUPAC4-[(4-chloro-2-fluorophenyl)methyl]oxepan-4-amine
SMILESNC1(Cc2ccc(Cl)cc2F)CCCOCC1
InChIInChI=1S/C13H17ClFNO/c14-11-3-2-10(12(15)8-11)9-13(16)4-1-6-17-7-5-13/h2-3,8H,1,4-7,9,16H2
InChIKeyOCJMIIPWXMLAFR-UHFFFAOYSA-N
MW257.74 g/mol
LogP2.92
Rot. Bonds2

About 4-[(4-chloro-2-fluorophenyl)methyl]oxepan-4-amine

4-[(4-chloro-2-fluorophenyl)methyl]oxepan-4-amine (PubChem CID 114853535) has the molecular formula C13H17ClFNO and a molecular weight of 257.74 g/mol. Its IUPAC name is 4-[(4-chloro-2-fluorophenyl)methyl]oxepan-4-amine.

Molecular Properties

Compound Name4-[(4-chloro-2-fluorophenyl)methyl]oxepan-4-amine
PubChem CID114853535
Molecular FormulaC13H17ClFNO
Molecular Weight257.74 g/mol
Exact Mass257.10
IUPAC Name4-[(4-chloro-2-fluorophenyl)methyl]oxepan-4-amine
SMILESNC1(Cc2ccc(Cl)cc2F)CCCOCC1
InChIInChI=1S/C13H17ClFNO/c14-11-3-2-10(12(15)8-11)9-13(16)4-1-6-17-7-5-13/h2-3,8H,1,4-7,9,16H2
InChIKeyOCJMIIPWXMLAFR-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

1-[(4-chloro-2-fluorophenyl)methyl]cycloheptan-1-amine
CID 114853412
4-[(2-chloro-4-fluorophenyl)methyl]oxepan-4-amine
CID 65081829
4-[(3-chloro-4-fluorophenyl)methyl]oxepan-4-amine
CID 103039274
4-[(2-chloro-4-fluorophenyl)methyl]oxan-4-amine
CID 63220505
3-[(2,5-dichlorophenyl)methyl]oxan-3-amine
CID 65317527
4-[(2,5-difluorophenyl)methyl]oxan-4-amine
CID 63220413
[3-[(4-chloro-2-fluorophenyl)methyl]oxan-3-yl]methanol
CID 114113402
1-[(4-chloro-2-fluorophenyl)methyl]-4-methylcyclohexan-1-amine
CID 114853407
3-[(2,4-dichlorophenyl)methyl]oxolan-3-amine
CID 65020052
4-[(2-chloro-5-fluorophenyl)methyl]oxan-4-amine
CID 102617544
3-[(4-chloro-2-fluorophenyl)methyl]-3-(chloromethyl)oxolane
CID 114861921
1-[(4-chloro-2-fluorophenyl)methyl]-3-propan-2-ylcyclohexan-1-amine
CID 107450124

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-fluorophenyl)methyl]oxepan-4-amine?
The IUPAC name of 4-[(4-chloro-2-fluorophenyl)methyl]oxepan-4-amine (CID 114853535) is 4-[(4-chloro-2-fluorophenyl)methyl]oxepan-4-amine.
What is the SMILES notation for 4-[(4-chloro-2-fluorophenyl)methyl]oxepan-4-amine?
The canonical SMILES for 4-[(4-chloro-2-fluorophenyl)methyl]oxepan-4-amine is NC1(Cc2ccc(Cl)cc2F)CCCOCC1.
What is the InChIKey of 4-[(4-chloro-2-fluorophenyl)methyl]oxepan-4-amine?
The InChIKey is OCJMIIPWXMLAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO/c14-11-3-2-10(12(15)8-11)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-[(4-chloro-2-fluorophenyl)methyl]oxepan-4-amine?
4-[(4-chloro-2-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-[(4-chloro-2-fluorophenyl)methyl]oxepan-4-amine is sourced from PubChem (CID 114853535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).