2-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)azepan-3-amine

C16H24ClFN2 — CID 81159300

IUPAC2-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)azepan-3-amine
SMILESCC(C)CN1CCCCC(N)C1c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H24ClFN2/c1-11(2)10-20-8-4-3-5-15(19)16(20)12-6-7-14(18)13(17)9-12/h6-7,9,11,15-16H,3-5,8,10,19H2,1-2H3
InChIKeyJTULWIUWEGTFTE-UHFFFAOYSA-N
MW298.83 g/mol
LogP3.99
Rot. Bonds3

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

2-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)azepan-3-amine (PubChem CID 81159300) has the molecular formula C16H24ClFN2 and a molecular weight of 298.83 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)azepan-3-amine.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)azepan-3-amine
PubChem CID81159300
Molecular FormulaC16H24ClFN2
Molecular Weight298.83 g/mol
Exact Mass298.16
IUPAC Name2-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)azepan-3-amine
SMILESCC(C)CN1CCCCC(N)C1c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H24ClFN2/c1-11(2)10-20-8-4-3-5-15(19)16(20)12-6-7-14(18)13(17)9-12/h6-7,9,11,15-16H,3-5,8,10,19H2,1-2H3
InChIKeyJTULWIUWEGTFTE-UHFFFAOYSA-N
XLogP3.99
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.83
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-chloro-4-fluorophenyl)-1-(2-methoxyethyl)azepan-3-amine
CID 81159445
1-tert-butyl-2-(3-chloro-4-fluorophenyl)azepan-3-amine
CID 81159154
1-tert-butyl-2-(3-chloro-4-fluorophenyl)piperidin-3-amine
CID 81159903
2-(3-chloro-5-fluorophenyl)-1-(2-methylpropyl)pyrrolidin-3-amine
CID 114454821
2-(5-chloro-2-fluorophenyl)-1-ethylazepan-3-amine
CID 114866715
2-(4-chloro-2-methylphenyl)-1-(2-methylpropyl)pyrrolidin-3-amine
CID 114075960
1-ethyl-2-(3-fluoro-4-methoxyphenyl)azepan-3-amine
CID 65101028
6-amino-7-(3-chloro-4-methylphenyl)-1-(2-methylpropyl)azepan-2-one
CID 106818668
(2R,3S)-2-(4-chloro-3-fluorophenyl)-1-propylpyrrolidin-3-amine
CID 178196605
2-(3,5-difluorophenyl)-1-propylazepan-3-amine
CID 106534377
2-(4-fluorophenyl)-1-(2-methylpropyl)azepane
CID 90816221
2-(2-cyclopropylphenyl)-1-(2-methylpropyl)piperidin-3-amine
CID 79978225

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)azepan-3-amine?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)azepan-3-amine (CID 81159300) is 2-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)azepan-3-amine.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)azepan-3-amine?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)azepan-3-amine is CC(C)CN1CCCCC(N)C1c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)azepan-3-amine?
The InChIKey is JTULWIUWEGTFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClFN2/c1-11(2)10-20-8-4-3-5-15(19)16(20)12-6-7-14(18)13(17)9-12/h6-7,9,11,15-16H,3-5,8,10,19H2,1-2H3.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)azepan-3-amine?
2-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)azepan-3-amine has a molecular weight of 298.83 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)azepan-3-amine is sourced from PubChem (CID 81159300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).