1-tert-butyl-2-(3-chloro-4-fluorophenyl)azepan-3-amine

C16H24ClFN2 — CID 81159154

IUPAC1-tert-butyl-2-(3-chloro-4-fluorophenyl)azepan-3-amine
SMILESCC(C)(C)N1CCCCC(N)C1c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H24ClFN2/c1-16(2,3)20-9-5-4-6-14(19)15(20)11-7-8-13(18)12(17)10-11/h7-8,10,14-15H,4-6,9,19H2,1-3H3
InChIKeyIOZNBRFGHSVDDF-UHFFFAOYSA-N
MW298.83 g/mol
LogP4.13
Rot. Bonds1

About 1-tert-butyl-2-(3-chloro-4-fluorophenyl)azepan-3-amine

1-tert-butyl-2-(3-chloro-4-fluorophenyl)azepan-3-amine (PubChem CID 81159154) has the molecular formula C16H24ClFN2 and a molecular weight of 298.83 g/mol. Its IUPAC name is 1-tert-butyl-2-(3-chloro-4-fluorophenyl)azepan-3-amine.

Molecular Properties

Compound Name1-tert-butyl-2-(3-chloro-4-fluorophenyl)azepan-3-amine
PubChem CID81159154
Molecular FormulaC16H24ClFN2
Molecular Weight298.83 g/mol
Exact Mass298.16
IUPAC Name1-tert-butyl-2-(3-chloro-4-fluorophenyl)azepan-3-amine
SMILESCC(C)(C)N1CCCCC(N)C1c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H24ClFN2/c1-16(2,3)20-9-5-4-6-14(19)15(20)11-7-8-13(18)12(17)10-11/h7-8,10,14-15H,4-6,9,19H2,1-3H3
InChIKeyIOZNBRFGHSVDDF-UHFFFAOYSA-N
XLogP4.13
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.83
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-tert-butyl-2-(3-chloro-4-fluorophenyl)piperidin-3-amine
CID 81159903
2-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)azepan-3-amine
CID 81159300
2-(3-bromo-4-methylphenyl)-1-tert-butylazepan-3-amine
CID 105411556
2-(3-chloro-4-fluorophenyl)-1-(2-methoxyethyl)azepan-3-amine
CID 81159445
5-(3-amino-1-propan-2-ylazepan-2-yl)-2-fluorobenzonitrile
CID 107936990
2-(5-chloro-2-fluorophenyl)-1-ethylazepan-3-amine
CID 114866715
5-(3-amino-1-methylpiperidin-2-yl)-2-fluorobenzonitrile
CID 107936960
(2R,3R)-2-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-amine
CID 124526744
(2R,3S)-2-(4-chloro-3-fluorophenyl)-1-propylpyrrolidin-3-amine
CID 178196605
3-(3-chloro-4-fluorophenyl)-2,2-dimethylpyrrolidine
CID 81165667
1-ethyl-2-(3-fluoro-4-methoxyphenyl)azepan-3-amine
CID 65101028
(2S,3R)-3-(3-chloro-4-fluorophenyl)-2-(4-chlorophenyl)-1-propan-2-ylpiperidine
CID 141326883

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-(3-chloro-4-fluorophenyl)azepan-3-amine?
The IUPAC name of 1-tert-butyl-2-(3-chloro-4-fluorophenyl)azepan-3-amine (CID 81159154) is 1-tert-butyl-2-(3-chloro-4-fluorophenyl)azepan-3-amine.
What is the SMILES notation for 1-tert-butyl-2-(3-chloro-4-fluorophenyl)azepan-3-amine?
The canonical SMILES for 1-tert-butyl-2-(3-chloro-4-fluorophenyl)azepan-3-amine is CC(C)(C)N1CCCCC(N)C1c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-tert-butyl-2-(3-chloro-4-fluorophenyl)azepan-3-amine?
The InChIKey is IOZNBRFGHSVDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClFN2/c1-16(2,3)20-9-5-4-6-14(19)15(20)11-7-8-13(18)12(17)10-11/h7-8,10,14-15H,4-6,9,19H2,1-3H3.
What are the key properties of 1-tert-butyl-2-(3-chloro-4-fluorophenyl)azepan-3-amine?
1-tert-butyl-2-(3-chloro-4-fluorophenyl)azepan-3-amine has a molecular weight of 298.83 g/mol, XLogP of 4.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-(3-chloro-4-fluorophenyl)azepan-3-amine is sourced from PubChem (CID 81159154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).